Na6Cr2B4SO16

高熵材料 HEA

MP-ID: mp-850803 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Cr2B4SO16

MP-ID

mp-850803

Elements

Sites

Density

2.7494

g/cm³

Volume

692.43

Å³

Cell a

9.9303

Cell b

9.9303

Cell c

9.9303

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.91	8.1081	35.0	(1,1,1)
17.86	4.9652	7.9	(2,1,1)
20.98	4.2343	100.0	(2,2,1)
21.92	4.0540	18.5	(2,2,2)
27.69	3.2218	1.0	(3,2,2)
31.20	2.8666	2.7	(3,3,2)
33.15	2.7027	83.0	(3,3,3)
36.18	2.4826	57.6	(4,2,2)
37.90	2.3738	14.0	(4,3,2)
38.46	2.3406	2.2	(4,3,3)
40.63	2.2205	7.0	(4,3,1)
42.20	2.1416	3.4	(4,4,3)
42.71	2.1172	14.3	(4,4,2)
44.71	2.0270	11.4	(4,4,4)
46.16	1.9665	25.0	(5,2,2)
48.51	1.8767	5.7	(5,4,3)
49.88	1.8283	6.0	(5,4,4)
52.10	1.7555	16.0	(4,4,0)
53.40	1.7157	10.4	(5,5,3)
53.83	1.7030	1.9	(5,5,4)
55.52	1.6551	8.5	(6,3,3)
56.77	1.6216	24.8	(6,3,2)
57.18	1.6109	15.6	(6,4,4)
60.02	1.5415	2.0	(6,5,4)

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Energy Properties

Formation Energy/atom

-2.37390

eV/atom

Energy/atom

-7.11109

eV/atom

Energy above Hull

0.0496

eV/atom

Uncorrected Energy

-6.5942

eV/atom

Volume/atom

11.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2279

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2085

J/mol·K

Ω Parameter

0.8022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.546%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0344

smaller = more stable mixing

VEC

3.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxeqb aaaeclye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850803

Reference Citation

The crystal structure and related material properties of Na6Cr2B4SO16 were obtained from the Materials Project database (MP-ID: mp-850803, 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

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Raw CIF Data

# generated using pymatgen
data_Na6Cr2B4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.93031772
_cell_length_b   9.93031772
_cell_length_c   9.93031772
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Cr2B4SO16
_chemical_formula_sum   'Na12 Cr4 B8 S2 O32'
_cell_volume   692.42770163
_cell_formula_units_Z   2
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
  Na  Na0  1  0.96866700  0.96866700  0.53133300  1.0
  Na  Na1  1  0.71866700  0.28133300  0.28133300  1.0
  Na  Na2  1  0.96866700  0.53133300  0.96866700  1.0
  Na  Na3  1  0.53133300  0.96866700  0.53133300  1.0
  Na  Na4  1  0.28133300  0.71866700  0.71866700  1.0
  Na  Na5  1  0.71866700  0.71866700  0.28133300  1.0
  Na  Na6  1  0.96866700  0.53133300  0.53133300  1.0
  Na  Na7  1  0.53133300  0.53133300  0.96866700  1.0
  Na  Na8  1  0.28133300  0.71866700  0.28133300  1.0
  Na  Na9  1  0.71866700  0.28133300  0.71866700  1.0
  Na  Na10  1  0.53133300  0.96866700  0.96866700  1.0
  Na  Na11  1  0.28133300  0.28133300  0.71866700  1.0
  Cr  Cr12  1  0.12500000  0.62500000  0.12500000  1.0
  Cr  Cr13  1  0.12500000  0.12500000  0.62500000  1.0
  Cr  Cr14  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr15  1  0.62500000  0.12500000  0.12500000  1.0
  B  B16  1  0.33688700  0.98933800  0.33688700  1.0
  B  B17  1  0.33688700  0.33688700  0.98933800  1.0
  B  B18  1  0.98933800  0.33688700  0.33688700  1.0
  B  B19  1  0.33688700  0.33688700  0.33688700  1.0
  B  B20  1  0.91311300  0.91311300  0.91311300  1.0
  B  B21  1  0.26066200  0.91311300  0.91311300  1.0
  B  B22  1  0.91311300  0.91311300  0.26066200  1.0
  B  B23  1  0.91311300  0.26066200  0.91311300  1.0
  S  S24  1  0.75000000  0.75000000  0.75000000  1.0
  S  S25  1  0.50000000  0.50000000  0.50000000  1.0
  O  O26  1  0.94587700  0.02899100  0.26686500  1.0
  O  O27  1  0.75826700  0.26686500  0.02899100  1.0
  O  O28  1  0.22100900  0.98313500  0.30412300  1.0
  O  O29  1  0.30412300  0.98313500  0.49173300  1.0
  O  O30  1  0.68841800  0.68841800  0.68841800  1.0
  O  O31  1  0.98313500  0.30412300  0.22100900  1.0
  O  O32  1  0.98313500  0.22100900  0.49173300  1.0
  O  O33  1  0.93474600  0.68841800  0.68841800  1.0
  O  O34  1  0.68841800  0.68841800  0.93474600  1.0
  O  O35  1  0.49173300  0.30412300  0.98313500  1.0
  O  O36  1  0.22100900  0.49173300  0.98313500  1.0
  O  O37  1  0.68841800  0.93474600  0.68841800  1.0
  O  O38  1  0.49173300  0.22100900  0.30412300  1.0
  O  O39  1  0.98313500  0.49173300  0.30412300  1.0
  O  O40  1  0.22100900  0.30412300  0.49173300  1.0
  O  O41  1  0.94587700  0.75826700  0.02899100  1.0
  O  O42  1  0.30412300  0.49173300  0.22100900  1.0
  O  O43  1  0.02899100  0.94587700  0.75826700  1.0
  O  O44  1  0.26686500  0.75826700  0.94587700  1.0
  O  O45  1  0.75826700  0.02899100  0.94587700  1.0
  O  O46  1  0.56158200  0.31525400  0.56158200  1.0
  O  O47  1  0.02899100  0.75826700  0.26686500  1.0
  O  O48  1  0.75826700  0.94587700  0.26686500  1.0
  O  O49  1  0.31525400  0.56158200  0.56158200  1.0
  O  O50  1  0.56158200  0.56158200  0.31525400  1.0
  O  O51  1  0.26686500  0.02899100  0.75826700  1.0
  O  O52  1  0.26686500  0.94587700  0.02899100  1.0
  O  O53  1  0.56158200  0.56158200  0.56158200  1.0
  O  O54  1  0.94587700  0.26686500  0.75826700  1.0
  O  O55  1  0.02899100  0.26686500  0.94587700  1.0
  O  O56  1  0.49173300  0.98313500  0.22100900  1.0
  O  O57  1  0.30412300  0.22100900  0.98313500  1.0

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