Hg7(Sb2Br3)2
高熵材料 HEAMP-ID: mp-532156 · 空间群: P2_1/c (#14)
基础信息
化学式
Hg7(Sb2Br3)2
MP-ID
mp-532156
元素数
3
位点数
136
密度
6.7111
g/cm³
体积
4,692.48
ų
晶胞参数 a
13.2731
Å
晶胞参数 b
13.3082
Å
晶胞参数 c
26.5665
Å
α 角
89.43
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.45272
eV/atom
能量/原子
-2.12951
eV/atom
凸包距离
0.0502
eV/atom
未修正能量
-1.9410
eV/atom
体积/原子
34.50
ų
c/a 比
2.0015
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0258
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Hg · 0.412
元素家族
5d-TM
溶质分数
0.588
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0734
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9241
J/mol·K
Ω 参数
0.7282
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
11.928%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4505
越小混合越稳定
VEC
7.882
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.938
kJ/mol 且负值为放热混合
熵归一化
0.9770
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-532156
参考引用
The crystal structure and related material properties of Hg7(Sb2Br3)2 were obtained from the Materials Project database (MP-ID: mp-532156, database version v2026.04.13).
文献引用
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
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Hg7(Sb2Br3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.27304700
_cell_length_b 13.30817000
_cell_length_c 26.56652855
_cell_angle_alpha 89.42591389
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg7(Sb2Br3)2
_chemical_formula_sum 'Hg56 Sb32 Br48'
_cell_volume 4692.47513877
_cell_formula_units_Z 8
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 0.99777300 0.99665400 0.74948600 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg2 1 0.00222700 0.00334600 0.25051400 1.0
Hg Hg3 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg4 1 0.04307800 0.33549600 0.86833200 1.0
Hg Hg5 1 0.04080200 0.31941400 0.36110300 1.0
Hg Hg6 1 0.04147700 0.17941000 0.11172000 1.0
Hg Hg7 1 0.04140300 0.18157900 0.61178000 1.0
Hg Hg8 1 0.17785500 0.71915500 0.77277100 1.0
Hg Hg9 1 0.17915000 0.72810600 0.27035400 1.0
Hg Hg10 1 0.16892800 0.76369900 0.02026400 1.0
Hg Hg11 1 0.18055000 0.77450600 0.52106200 1.0
Hg Hg12 1 0.22102200 0.46312400 0.15762100 1.0
Hg Hg13 1 0.22612900 0.45607600 0.66024400 1.0
Hg Hg14 1 0.23390800 0.04486900 0.91826100 1.0
Hg Hg15 1 0.22343700 0.04018100 0.40851900 1.0
Hg Hg16 1 0.27897800 0.96312400 0.15762100 1.0
Hg Hg17 1 0.26609200 0.54486900 0.91826100 1.0
Hg Hg18 1 0.27387100 0.95607600 0.66024400 1.0
Hg Hg19 1 0.27656300 0.54018100 0.40851900 1.0
Hg Hg20 1 0.33107200 0.26369900 0.02026400 1.0
Hg Hg21 1 0.31945000 0.27450600 0.52106200 1.0
Hg Hg22 1 0.32214500 0.21915500 0.77277100 1.0
Hg Hg23 1 0.32085000 0.22810600 0.27035400 1.0
Hg Hg24 1 0.45852300 0.67941000 0.11172000 1.0
Hg Hg25 1 0.45859700 0.68157900 0.61178000 1.0
Hg Hg26 1 0.45919800 0.81941400 0.36110300 1.0
Hg Hg27 1 0.45692200 0.83549600 0.86833200 1.0
Hg Hg28 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg29 1 0.50222700 0.49665400 0.74948600 1.0
Hg Hg30 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg31 1 0.49777300 0.50334600 0.25051400 1.0
Hg Hg32 1 0.54080200 0.18058600 0.63889700 1.0
Hg Hg33 1 0.54307800 0.16450400 0.13166800 1.0
Hg Hg34 1 0.54147700 0.32059000 0.88828000 1.0
Hg Hg35 1 0.54140300 0.31842100 0.38822000 1.0
Hg Hg36 1 0.67785500 0.78084500 0.22722900 1.0
Hg Hg37 1 0.67915000 0.77189400 0.72964600 1.0
Hg Hg38 1 0.66892800 0.73630100 0.97973600 1.0
Hg Hg39 1 0.68055000 0.72549400 0.47893800 1.0
Hg Hg40 1 0.73390800 0.45513100 0.08173900 1.0
Hg Hg41 1 0.72102200 0.03687600 0.84237900 1.0
Hg Hg42 1 0.72343700 0.45981900 0.59148100 1.0
Hg Hg43 1 0.72612900 0.04392400 0.33975600 1.0
Hg Hg44 1 0.76609200 0.95513100 0.08173900 1.0
Hg Hg45 1 0.77656300 0.95981900 0.59148100 1.0
Hg Hg46 1 0.77897800 0.53687600 0.84237900 1.0
Hg Hg47 1 0.77387100 0.54392400 0.33975600 1.0
Hg Hg48 1 0.83107200 0.23630100 0.97973600 1.0
Hg Hg49 1 0.81945000 0.22549400 0.47893800 1.0
Hg Hg50 1 0.82214500 0.28084500 0.22722900 1.0
Hg Hg51 1 0.82085000 0.27189400 0.72964600 1.0
Hg Hg52 1 0.95852300 0.82059000 0.88828000 1.0
Hg Hg53 1 0.95692200 0.66450400 0.13166800 1.0
Hg Hg54 1 0.95919800 0.68058600 0.63889700 1.0
Hg Hg55 1 0.95859700 0.81842100 0.38822000 1.0
Sb Sb56 1 0.15013800 0.65591700 0.17418500 1.0
Sb Sb57 1 0.15026100 0.64636000 0.67615200 1.0
Sb Sb58 1 0.15245200 0.85065700 0.92478500 1.0
Sb Sb59 1 0.15059400 0.84861000 0.42484400 1.0
Sb Sb60 1 0.22372500 0.22551300 0.86454300 1.0
Sb Sb61 1 0.22693100 0.22740600 0.36320400 1.0
Sb Sb62 1 0.22654900 0.27671400 0.11158400 1.0
Sb Sb63 1 0.22838000 0.27107100 0.61436500 1.0
Sb Sb64 1 0.27345100 0.77671400 0.11158400 1.0
Sb Sb65 1 0.27162000 0.77107100 0.61436500 1.0
Sb Sb66 1 0.27627500 0.72551300 0.86454300 1.0
Sb Sb67 1 0.27306900 0.72740600 0.36320400 1.0
Sb Sb68 1 0.34754800 0.35065700 0.92478500 1.0
Sb Sb69 1 0.34986200 0.15591700 0.17418500 1.0
Sb Sb70 1 0.34940600 0.34861000 0.42484400 1.0
Sb Sb71 1 0.34973900 0.14636000 0.67615200 1.0
Sb Sb72 1 0.65245200 0.64934300 0.07521500 1.0
Sb Sb73 1 0.65013800 0.84408300 0.82581500 1.0
Sb Sb74 1 0.65059400 0.65139000 0.57515600 1.0
Sb Sb75 1 0.65026100 0.85364000 0.32384800 1.0
Sb Sb76 1 0.72372500 0.27448700 0.13545700 1.0
Sb Sb77 1 0.72693100 0.27259400 0.63679600 1.0
Sb Sb78 1 0.72654900 0.22328600 0.88841600 1.0
Sb Sb79 1 0.72838000 0.22892900 0.38563500 1.0
Sb Sb80 1 0.77345100 0.72328600 0.88841600 1.0
Sb Sb81 1 0.77162000 0.72892900 0.38563500 1.0
Sb Sb82 1 0.77627500 0.77448700 0.13545700 1.0
Sb Sb83 1 0.77306900 0.77259400 0.63679600 1.0
Sb Sb84 1 0.84754800 0.14934300 0.07521500 1.0
Sb Sb85 1 0.84940600 0.15139000 0.57515600 1.0
Sb Sb86 1 0.84986200 0.34408300 0.82581500 1.0
Sb Sb87 1 0.84973900 0.35364000 0.32384800 1.0
Br Br88 1 0.04698800 0.96182300 0.14749500 1.0
Br Br89 1 0.04498000 0.95911800 0.64451300 1.0
Br Br90 1 0.05756300 0.54516000 0.87798700 1.0
Br Br91 1 0.04556900 0.54122300 0.39583400 1.0
Br Br92 1 0.04085100 0.27698300 0.97248300 1.0
Br Br93 1 0.04111700 0.29081200 0.47677100 1.0
Br Br94 1 0.04233700 0.21213000 0.22776000 1.0
Br Br95 1 0.03901600 0.20685600 0.72615700 1.0
Br Br96 1 0.21048500 0.95617500 0.27124200 1.0
Br Br97 1 0.22612200 0.55387800 0.02269600 1.0
Br Br98 1 0.20544500 0.95036700 0.76892300 1.0
Br Br99 1 0.20833600 0.54547100 0.51994300 1.0
Br Br100 1 0.27387800 0.05387800 0.02269600 1.0
Br Br101 1 0.29166400 0.04547100 0.51994300 1.0
Br Br102 1 0.29455500 0.45036700 0.76892300 1.0
Br Br103 1 0.28951500 0.45617500 0.27124200 1.0
Br Br104 1 0.45914900 0.77698300 0.97248300 1.0
Br Br105 1 0.45766300 0.71213000 0.22776000 1.0
Br Br106 1 0.45888300 0.79081200 0.47677100 1.0
Br Br107 1 0.46098400 0.70685600 0.72615700 1.0
Br Br108 1 0.44243700 0.04516000 0.87798700 1.0
Br Br109 1 0.45443100 0.04122300 0.39583400 1.0
Br Br110 1 0.45301200 0.46182300 0.14749500 1.0
Br Br111 1 0.45502000 0.45911800 0.64451300 1.0
Br Br112 1 0.54698800 0.53817700 0.85250500 1.0
Br Br113 1 0.54498000 0.54088200 0.35548700 1.0
Br Br114 1 0.55756300 0.95484000 0.12201300 1.0
Br Br115 1 0.54556900 0.95877700 0.60416600 1.0
Br Br116 1 0.54085100 0.22301700 0.02751700 1.0
Br Br117 1 0.54233700 0.28787000 0.77224000 1.0
Br Br118 1 0.54111700 0.20918800 0.52322900 1.0
Br Br119 1 0.53901600 0.29314400 0.27384300 1.0
Br Br120 1 0.70544500 0.54963300 0.23107700 1.0
Br Br121 1 0.71048500 0.54382500 0.72875800 1.0
Br Br122 1 0.72612200 0.94612200 0.97730400 1.0
Br Br123 1 0.70833600 0.95452900 0.48005700 1.0
Br Br124 1 0.79455500 0.04963300 0.23107700 1.0
Br Br125 1 0.77387800 0.44612200 0.97730400 1.0
Br Br126 1 0.78951500 0.04382500 0.72875800 1.0
Br Br127 1 0.79166400 0.45452900 0.48005700 1.0
Br Br128 1 0.95914900 0.72301700 0.02751700 1.0
Br Br129 1 0.96098400 0.79314400 0.27384300 1.0
Br Br130 1 0.95766300 0.78787000 0.77224000 1.0
Br Br131 1 0.95888300 0.70918800 0.52322900 1.0
Br Br132 1 0.94243700 0.45484000 0.12201300 1.0
Br Br133 1 0.95301200 0.03817700 0.85250500 1.0
Br Br134 1 0.95443100 0.45877700 0.60416600 1.0
Br Br135 1 0.95502000 0.04088200 0.35548700 1.0