Sb4S3N6(OF)12

高熵材料 HEA

MP-ID: mp-1006611 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sb4S3N6(OF)12

MP-ID

mp-1006611

Elements

Sites

111

Density

2.6295

g/cm³

Volume

2,059.81

Å³

Cell a

7.4945

Cell b

17.7941

Cell c

17.7963

α Angle

60.23

β Angle

89.39

γ Angle

89.18

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.72	15.4448	1.5	(0,1,-1,0)
5.74	15.3916	1.0	(0,1,-1,1)
9.91	8.9284	80.4	(0,1,-1,-1)
9.94	8.8976	81.5	(0,1,-1,2)
9.94	8.8961	85.9	(0,2,-2,1)
11.46	7.7237	7.0	(0,0,0,2)
11.46	7.7224	5.7	(0,2,-2,0)
11.50	7.6958	6.0	(0,2,-2,2)
11.81	7.4936	11.8	(1,0,-1,0)
13.07	6.7760	2.3	(1,1,-2,1)
13.08	6.7699	11.9	(1,1,-2,0)
13.11	6.7527	11.3	(1,0,-1,1)
13.15	6.7317	1.5	(1,0,-1,-1)
13.19	6.7144	1.6	(1,-1,0,0)
13.22	6.6997	16.5	(1,-1,0,-1)
15.16	5.8442	1.3	(0,1,-1,-2)
15.16	5.8438	14.3	(0,2,-2,-1)
15.20	5.8298	12.5	(0,1,-1,3)
15.22	5.8208	1.8	(0,2,-2,3)
15.22	5.8201	14.5	(0,3,-3,2)
15.35	5.7722	4.7	(1,2,-3,1)
15.38	5.7619	1.1	(1,1,-2,2)
15.47	5.7293	2.5	(1,-1,0,1)
15.54	5.7019	4.3	(1,-1,0,-2)

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Energy Properties

Formation Energy/atom

-0.84486

eV/atom

Energy/atom

-5.20455

eV/atom

Energy above Hull

0.9499

eV/atom

Uncorrected Energy

-4.8319

eV/atom

Volume/atom

18.56

Å³

c/a Ratio

2.3746

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

54.2385

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.324

Element Family

Metalloid-Nonmetal

Solute Fraction

0.676

Interstitial Fraction

0.162

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4696

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.2181

J/mol·K

Ω Parameter

0.7530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.786%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6143

smaller = more stable mixing

VEC

4.757

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9131

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacycnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006611

Reference Citation

The crystal structure and related material properties of Sb4S3N6(OF)12 were obtained from the Materials Project database (MP-ID: mp-1006611, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sb4S3N6(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49446000
_cell_length_b   17.79407651
_cell_length_c   17.79629618
_cell_angle_alpha   60.22951458
_cell_angle_beta   89.39448454
_cell_angle_gamma   89.17837953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb4S3N6(OF)12
_chemical_formula_sum   'Sb12 S9 N18 O36 F36'
_cell_volume   2059.81277055
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sb  Sb0  1  0.49480700  0.02491700  0.81585600  1.0
  Sb  Sb1  1  0.49260200  0.15840800  0.02590600  1.0
  Sb  Sb2  1  0.49513600  0.81598400  0.15865800  1.0
  Sb  Sb3  1  0.57455200  0.59914500  0.86751300  1.0
  Sb  Sb4  1  0.58196700  0.52666100  0.60637800  1.0
  Sb  Sb5  1  0.62265900  0.87459200  0.52919400  1.0
  Sb  Sb6  1  0.15703800  0.14808400  0.49275400  1.0
  Sb  Sb7  1  0.11382200  0.36691100  0.14145200  1.0
  Sb  Sb8  1  0.16028200  0.48664100  0.36751000  1.0
  Sb  Sb9  1  0.12725400  0.66397700  0.66766800  1.0
  Sb  Sb10  1  0.60222900  0.33320500  0.33507100  1.0
  Sb  Sb11  1  0.88467700  0.99825800  0.99951800  1.0
  S  S12  1  0.26244100  0.15798400  0.86544400  1.0
  S  S13  1  0.26361600  0.97839200  0.15810400  1.0
  S  S14  1  0.26431700  0.86504800  0.97792400  1.0
  S  S15  1  0.86337600  0.49478100  0.78449800  1.0
  S  S16  1  0.84992100  0.72314000  0.49758800  1.0
  S  S17  1  0.86181100  0.78873800  0.71287300  1.0
  S  S18  1  0.87226100  0.30327500  0.49576500  1.0
  S  S19  1  0.88438000  0.20477500  0.29885100  1.0
  S  S20  1  0.87218300  0.49071100  0.19840500  1.0
  N  N21  1  0.78783800  0.27346900  0.77653900  1.0
  N  N22  1  0.78691700  0.94944200  0.27337800  1.0
  N  N23  1  0.78773100  0.77682300  0.94908700  1.0
  N  N24  1  0.10075600  0.44742000  0.60665800  1.0
  N  N25  1  0.10467400  0.94397100  0.44843800  1.0
  N  N26  1  0.09654700  0.60683600  0.94586700  1.0
  N  N27  1  0.31124900  0.39922700  0.84023100  1.0
  N  N28  1  0.31894400  0.76152600  0.39915700  1.0
  N  N29  1  0.31062700  0.83878100  0.76148700  1.0
  N  N30  1  0.97459500  0.07121000  0.72486100  1.0
  N  N31  1  0.97380100  0.20419300  0.07199400  1.0
  N  N32  1  0.97739400  0.72395700  0.20430300  1.0
  N  N33  1  0.42098500  0.30169000  0.60301500  1.0
  N  N34  1  0.42028700  0.09563700  0.30299100  1.0
  N  N35  1  0.41973600  0.60155400  0.09596800  1.0
  N  N36  1  0.62776900  0.06308400  0.58812000  1.0
  N  N37  1  0.62108800  0.34919100  0.06351400  1.0
  N  N38  1  0.63063300  0.58794300  0.34939600  1.0
  O  O39  1  0.25387200  0.23215900  0.78111900  1.0
  O  O40  1  0.25430500  0.98685200  0.23370600  1.0
  O  O41  1  0.25463500  0.78145800  0.98634000  1.0
  O  O42  1  0.10269200  0.13333700  0.92033000  1.0
  O  O43  1  0.10478000  0.94954600  0.13285000  1.0
  O  O44  1  0.10308400  0.92038300  0.94930600  1.0
  O  O45  1  0.31156500  0.07264700  0.86414300  1.0
  O  O46  1  0.30950600  0.06508500  0.07414900  1.0
  O  O47  1  0.31093000  0.86248600  0.06473400  1.0
  O  O48  1  0.42835800  0.16952000  0.91143600  1.0
  O  O49  1  0.43197600  0.92129300  0.16775900  1.0
  O  O50  1  0.42949800  0.91134700  0.92049700  1.0
  O  O51  1  0.96749500  0.57999100  0.76177900  1.0
  O  O52  1  0.96119900  0.66313100  0.57860200  1.0
  O  O53  1  0.98716800  0.76583500  0.65792500  1.0
  O  O54  1  0.82495100  0.49662500  0.70139100  1.0
  O  O55  1  0.80580300  0.80326800  0.51011800  1.0
  O  O56  1  0.80540200  0.71049800  0.79137600  1.0
  O  O57  1  0.96613500  0.41981400  0.84285200  1.0
  O  O58  1  0.94814000  0.75460200  0.41856900  1.0
  O  O59  1  0.93445400  0.85646700  0.72276900  1.0
  O  O60  1  0.69548000  0.50461200  0.82523900  1.0
  O  O61  1  0.68759200  0.67455100  0.50620200  1.0
  O  O62  1  0.68776900  0.82176200  0.65433100  1.0
  O  O63  1  0.77887500  0.29793100  0.56871900  1.0
  O  O64  1  0.80477100  0.14275000  0.28148400  1.0
  O  O65  1  0.82359400  0.56454400  0.11842200  1.0
  O  O66  1  0.90535600  0.21566900  0.50432100  1.0
  O  O67  1  0.90951600  0.29147900  0.21028400  1.0
  O  O68  1  0.91215400  0.50363500  0.27130900  1.0
  O  O69  1  0.75685100  0.35709000  0.41111800  1.0
  O  O70  1  0.75764800  0.23185700  0.35066300  1.0
  O  O71  1  0.73053400  0.41974700  0.22485400  1.0
  O  O72  1  0.04360600  0.35169900  0.47501000  1.0
  O  O73  1  0.05462000  0.18024500  0.34562600  1.0
  O  O74  1  0.05137300  0.44706500  0.18661900  1.0
  F  F75  1  0.58386300  0.13474400  0.73548600  1.0
  F  F76  1  0.58322900  0.12870400  0.13593700  1.0
  F  F77  1  0.58727600  0.73540500  0.12827600  1.0
  F  F78  1  0.33214000  0.01139300  0.74380600  1.0
  F  F79  1  0.32770800  0.24390500  0.01620400  1.0
  F  F80  1  0.33069500  0.74491100  0.24444000  1.0
  F  F81  1  0.68222700  0.96410600  0.79758900  1.0
  F  F82  1  0.67786500  0.23649100  0.96634300  1.0
  F  F83  1  0.68090200  0.79668600  0.23698300  1.0
  F  F84  1  0.47439500  0.68092500  0.89771700  1.0
  F  F85  1  0.47753800  0.41691300  0.68486600  1.0
  F  F86  1  0.49039300  0.87842000  0.43765900  1.0
  F  F87  1  0.72849900  0.54894600  0.96519200  1.0
  F  F88  1  0.73045700  0.48263100  0.54974300  1.0
  F  F89  1  0.75098000  0.97815600  0.47589000  1.0
  F  F90  1  0.39202200  0.51366100  0.91968100  1.0
  F  F91  1  0.39886100  0.57076500  0.51977500  1.0
  F  F92  1  0.41249200  0.89796000  0.57303000  1.0
  F  F93  1  0.25721000  0.15574100  0.58728800  1.0
  F  F94  1  0.24617300  0.26610100  0.16752100  1.0
  F  F95  1  0.26061000  0.58003200  0.26338300  1.0
  F  F96  1  0.02409500  0.04549000  0.55943200  1.0
  F  F97  1  0.99852200  0.40075100  0.03688100  1.0
  F  F98  1  0.02247500  0.55934500  0.39640900  1.0
  F  F99  1  0.34384300  0.08433100  0.47221800  1.0
  F  F100  1  0.31855100  0.43516900  0.09677800  1.0
  F  F101  1  0.34861000  0.46874900  0.44655700  1.0
  F  F102  1  0.27175800  0.66697400  0.75418700  1.0
  F  F103  1  0.27333600  0.57346800  0.67103300  1.0
  F  F104  1  0.27845600  0.74653200  0.57983800  1.0
  F  F105  1  0.46080500  0.25540400  0.43222500  1.0
  F  F106  1  0.45055700  0.31346700  0.26170100  1.0
  F  F107  1  0.44743500  0.42690900  0.31804500  1.0
  F  F108  1  0.69816100  0.03242300  0.89993700  1.0
  F  F109  1  0.69400600  0.06482200  0.03464600  1.0
  F  F110  1  0.69915500  0.89899200  0.06542400  1.0

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