TiHg6As4Br7
高熵材料 HEAMP-ID: mp-569456 · 空间群: Pa-3 (#205)
基础信息
化学式
TiHg6As4Br7
MP-ID
mp-569456
元素数
4
位点数
72
密度
6.8169
g/cm³
体积
2,056.34
ų
晶胞参数 a
12.7164
Å
晶胞参数 b
12.7164
Å
晶胞参数 c
12.7164
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.67392
eV/atom
能量/原子
-2.89018
eV/atom
凸包距离
0.0166
eV/atom
未修正能量
-2.6825
eV/atom
体积/原子
28.56
ų
c/a 比
1.0000
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
0.2386
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000120
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
Br · 0.389
元素家族
Metalloid-Nonmetal
溶质分数
0.611
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
1.2283
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.2122
J/mol·K
Ω 参数
6.0886
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
13.429%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4764
越小混合越稳定
VEC
6.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.891
kJ/mol 且负值为放热混合
熵归一化
0.8860
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-569456
参考引用
The crystal structure and related material properties of TiHg6As4Br7 were obtained from the Materials Project database (MP-ID: mp-569456, 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_TiHg6As4Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71642100
_cell_length_b 12.71642100
_cell_length_c 12.71642100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiHg6As4Br7
_chemical_formula_sum 'Ti4 Hg24 As16 Br28'
_cell_volume 2056.33890733
_cell_formula_units_Z 4
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
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.04174500 0.69251600 0.30265800 1.0
Hg Hg5 1 0.19251600 0.30265800 0.45825500 1.0
Hg Hg6 1 0.30748400 0.69734200 0.95825500 1.0
Hg Hg7 1 0.80265800 0.04174500 0.80748400 1.0
Hg Hg8 1 0.54174500 0.69251600 0.19734200 1.0
Hg Hg9 1 0.45825500 0.30748400 0.80265800 1.0
Hg Hg10 1 0.95825500 0.19251600 0.19734200 1.0
Hg Hg11 1 0.19734200 0.54174500 0.69251600 1.0
Hg Hg12 1 0.95825500 0.30748400 0.69734200 1.0
Hg Hg13 1 0.04174500 0.80748400 0.80265800 1.0
Hg Hg14 1 0.80748400 0.80265800 0.04174500 1.0
Hg Hg15 1 0.19734200 0.95825500 0.19251600 1.0
Hg Hg16 1 0.69251600 0.30265800 0.04174500 1.0
Hg Hg17 1 0.30265800 0.04174500 0.69251600 1.0
Hg Hg18 1 0.80265800 0.45825500 0.30748400 1.0
Hg Hg19 1 0.30265800 0.45825500 0.19251600 1.0
Hg Hg20 1 0.54174500 0.80748400 0.69734200 1.0
Hg Hg21 1 0.45825500 0.19251600 0.30265800 1.0
Hg Hg22 1 0.19251600 0.19734200 0.95825500 1.0
Hg Hg23 1 0.80748400 0.69734200 0.54174500 1.0
Hg Hg24 1 0.69734200 0.95825500 0.30748400 1.0
Hg Hg25 1 0.69734200 0.54174500 0.80748400 1.0
Hg Hg26 1 0.69251600 0.19734200 0.54174500 1.0
Hg Hg27 1 0.30748400 0.80265800 0.45825500 1.0
As As28 1 0.15595800 0.15595800 0.15595800 1.0
As As29 1 0.34404200 0.65595800 0.15595800 1.0
As As30 1 0.22940100 0.77059900 0.27059900 1.0
As As31 1 0.72940100 0.72940100 0.72940100 1.0
As As32 1 0.84404200 0.65595800 0.34404200 1.0
As As33 1 0.15595800 0.34404200 0.65595800 1.0
As As34 1 0.34404200 0.84404200 0.65595800 1.0
As As35 1 0.65595800 0.34404200 0.84404200 1.0
As As36 1 0.27059900 0.22940100 0.77059900 1.0
As As37 1 0.77059900 0.22940100 0.72940100 1.0
As As38 1 0.77059900 0.27059900 0.22940100 1.0
As As39 1 0.27059900 0.27059900 0.27059900 1.0
As As40 1 0.72940100 0.77059900 0.22940100 1.0
As As41 1 0.84404200 0.84404200 0.84404200 1.0
As As42 1 0.65595800 0.15595800 0.34404200 1.0
As As43 1 0.22940100 0.72940100 0.77059900 1.0
Br Br44 1 0.53889900 0.04512400 0.80779600 1.0
Br Br45 1 0.30779600 0.53889900 0.45487600 1.0
Br Br46 1 0.30779600 0.96110100 0.95487600 1.0
Br Br47 1 0.45487600 0.19220400 0.03889900 1.0
Br Br48 1 0.95487600 0.30779600 0.96110100 1.0
Br Br49 1 0.04512400 0.69220400 0.03889900 1.0
Br Br50 1 0.04512400 0.80779600 0.53889900 1.0
Br Br51 1 0.00000000 0.00000000 0.00000000 1.0
Br Br52 1 0.54512400 0.80779600 0.96110100 1.0
Br Br53 1 0.03889900 0.04512400 0.69220400 1.0
Br Br54 1 0.46110100 0.95487600 0.19220400 1.0
Br Br55 1 0.53889900 0.45487600 0.30779600 1.0
Br Br56 1 0.03889900 0.45487600 0.19220400 1.0
Br Br57 1 0.50000000 0.50000000 0.00000000 1.0
Br Br58 1 0.96110100 0.54512400 0.80779600 1.0
Br Br59 1 0.54512400 0.69220400 0.46110100 1.0
Br Br60 1 0.80779600 0.96110100 0.54512400 1.0
Br Br61 1 0.50000000 0.00000000 0.50000000 1.0
Br Br62 1 0.19220400 0.03889900 0.45487600 1.0
Br Br63 1 0.95487600 0.19220400 0.46110100 1.0
Br Br64 1 0.96110100 0.95487600 0.30779600 1.0
Br Br65 1 0.46110100 0.54512400 0.69220400 1.0
Br Br66 1 0.19220400 0.46110100 0.95487600 1.0
Br Br67 1 0.45487600 0.30779600 0.53889900 1.0
Br Br68 1 0.00000000 0.50000000 0.50000000 1.0
Br Br69 1 0.80779600 0.53889900 0.04512400 1.0
Br Br70 1 0.69220400 0.46110100 0.54512400 1.0
Br Br71 1 0.69220400 0.03889900 0.04512400 1.0
