Hg12SbBr(ClO3)2

高熵材料 HEA

MP-ID: mp-642625 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Hg12SbBr(ClO3)2

MP-ID

mp-642625

Elements

Sites

Density

7.7833

g/cm³

Volume

1,776.51

Å³

Cell a

14.3648

Cell b

14.3648

Cell c

9.9412

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Trigonal

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
8.90	9.9412	2.1	(0,0,0,1)
11.39	7.7661	36.8	(1,0,-1,1)
12.32	7.1824	9.7	(2,-1,-1,0)
14.24	6.2202	2.0	(2,0,-2,0)
15.22	5.8219	18.8	(2,-1,-1,1)
16.81	5.2730	34.4	(2,0,-2,1)
18.87	4.7020	1.3	(3,-1,-2,0)
19.23	4.6158	5.6	(1,0,-1,2)
20.90	4.2505	8.3	(3,-1,-2,1)
21.43	4.1468	42.7	(3,0,-3,0)
21.74	4.0873	19.4	(2,-1,-1,2)
22.90	3.8831	79.3	(2,0,-2,2)
24.79	3.5912	13.7	(2,2,-4,0)
24.79	3.5912	27.5	(4,-2,-2,0)
25.82	3.4503	38.8	(4,-1,-3,0)
26.09	3.4158	100.0	(3,-1,-2,2)
26.39	3.3776	13.1	(4,-2,-2,1)
26.91	3.3137	29.1	(0,0,0,3)
27.36	3.2596	27.0	(4,-1,-3,1)
28.02	3.1842	5.1	(3,0,-3,2)
29.69	3.0089	2.0	(2,-1,-1,3)
30.11	2.9682	22.4	(4,0,-4,1)
30.57	2.9246	1.2	(2,0,-2,3)
30.71	2.9109	25.6	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.61996

eV/atom

Energy/atom

-2.56846

eV/atom

Energy above Hull

0.1078

eV/atom

Uncorrected Energy

-2.3811

eV/atom

Volume/atom

26.92

Å³

c/a Ratio

0.6921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2645

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.545

Element Family

5d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8435

J/mol·K

Ω Parameter

1.6476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6587

smaller = more stable mixing

VEC

8.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.264

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7356

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaceomm aaaczpqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642625

Reference Citation

The crystal structure and related material properties of Hg12SbBr(ClO3)2 were obtained from the Materials Project database (MP-ID: mp-642625, 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_Hg12SbBr(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.36482579
_cell_length_b   14.36482579
_cell_length_c   9.94116300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg12SbBr(ClO3)2
_chemical_formula_sum   'Hg36 Sb3 Br3 Cl6 O18'
_cell_volume   1776.51368669
_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
  Hg  Hg0  1  0.83893500  0.36975100  0.27380200  1.0
  Hg  Hg1  1  0.96421500  0.50211200  0.93972100  1.0
  Hg  Hg2  1  0.29213900  0.49120700  0.60753800  1.0
  Hg  Hg3  1  0.49788800  0.46210300  0.93972100  1.0
  Hg  Hg4  1  0.87567000  0.69557800  0.60041800  1.0
  Hg  Hg5  1  0.21321700  0.84416300  0.29228700  1.0
  Hg  Hg6  1  0.45823800  0.84822300  0.06565300  1.0
  Hg  Hg7  1  0.30442200  0.18009200  0.60041800  1.0
  Hg  Hg8  1  0.36715100  0.22273900  0.05592800  1.0
  Hg  Hg9  1  0.02884100  0.48663200  0.38808000  1.0
  Hg  Hg10  1  0.15177700  0.61001500  0.06565300  1.0
  Hg  Hg11  1  0.70582900  0.86528200  0.69844300  1.0
  Hg  Hg12  1  0.38998500  0.54176200  0.06565300  1.0
  Hg  Hg13  1  0.77726100  0.14441300  0.05592800  1.0
  Hg  Hg14  1  0.18500000  0.09149100  0.92456600  1.0
  Hg  Hg15  1  0.63094600  0.78678300  0.29228700  1.0
  Hg  Hg16  1  0.81990800  0.12433000  0.60041800  1.0
  Hg  Hg17  1  0.85558700  0.63284900  0.05592800  1.0
  Hg  Hg18  1  0.53081600  0.16106500  0.27380200  1.0
  Hg  Hg19  1  0.51336800  0.54220900  0.38808000  1.0
  Hg  Hg20  1  0.53789700  0.03578500  0.93972100  1.0
  Hg  Hg21  1  0.15583700  0.36905400  0.29228700  1.0
  Hg  Hg22  1  0.74723500  0.51986500  0.73851900  1.0
  Hg  Hg23  1  0.13471800  0.84054600  0.69844300  1.0
  Hg  Hg24  1  0.19906700  0.70786100  0.60753800  1.0
  Hg  Hg25  1  0.50879300  0.80093300  0.60753800  1.0
  Hg  Hg26  1  0.13687700  0.96826600  0.38470000  1.0
  Hg  Hg27  1  0.90649100  0.81500000  0.92456600  1.0
  Hg  Hg28  1  0.03173400  0.16861000  0.38470000  1.0
  Hg  Hg29  1  0.45779100  0.97115900  0.38808000  1.0
  Hg  Hg30  1  0.63024900  0.46918400  0.27380200  1.0
  Hg  Hg31  1  0.48013500  0.22737000  0.73851900  1.0
  Hg  Hg32  1  0.83139000  0.86312300  0.38470000  1.0
  Hg  Hg33  1  0.77263000  0.25276500  0.73851900  1.0
  Hg  Hg34  1  0.15945400  0.29417100  0.69844300  1.0
  Hg  Hg35  1  0.90850900  0.09350900  0.92456600  1.0
  Sb  Sb36  1  0.33333300  0.66666700  0.32649100  1.0
  Sb  Sb37  1  0.66666700  0.33333300  0.00535800  1.0
  Sb  Sb38  1  0.00000000  0.00000000  0.66015400  1.0
  Br  Br39  1  0.00000000  0.00000000  0.17194000  1.0
  Br  Br40  1  0.33333300  0.66666700  0.82266400  1.0
  Br  Br41  1  0.66666700  0.33333300  0.49128500  1.0
  Cl  Cl42  1  0.76141700  0.08980200  0.33001100  1.0
  Cl  Cl43  1  0.53094000  0.53960400  0.67205800  1.0
  Cl  Cl44  1  0.91019800  0.67161500  0.33001100  1.0
  Cl  Cl45  1  0.32838500  0.23858300  0.33001100  1.0
  Cl  Cl46  1  0.46039600  0.99133600  0.67205800  1.0
  Cl  Cl47  1  0.00866400  0.46906000  0.67205800  1.0
  O  O48  1  0.46579800  0.72353200  0.20111100  1.0
  O  O49  1  0.27646800  0.74226600  0.20111100  1.0
  O  O50  1  0.61468000  0.41006400  0.87856000  1.0
  O  O51  1  0.95657000  0.87125900  0.53634800  1.0
  O  O52  1  0.86854100  0.92260400  0.78652500  1.0
  O  O53  1  0.79538400  0.38532000  0.87856000  1.0
  O  O54  1  0.58993600  0.20461600  0.87856000  1.0
  O  O55  1  0.05406300  0.13145900  0.78652500  1.0
  O  O56  1  0.40271100  0.60385000  0.44854000  1.0
  O  O57  1  0.39615000  0.79886100  0.44854000  1.0
  O  O58  1  0.71218000  0.25050200  0.13136100  1.0
  O  O59  1  0.74949800  0.46167800  0.13136100  1.0
  O  O60  1  0.25773400  0.53420200  0.20111100  1.0
  O  O61  1  0.53832200  0.28782000  0.13136100  1.0
  O  O62  1  0.12874100  0.08531100  0.53634800  1.0
  O  O63  1  0.20113900  0.59728900  0.44854000  1.0
  O  O64  1  0.91468900  0.04343000  0.53634800  1.0
  O  O65  1  0.07739600  0.94593700  0.78652500  1.0

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