TeAs2(C12Cl)4
高熵材料 HEAMP-ID: mp-736257 · 空间群: P2_1/c (#14)
基础信息
化学式
TeAs2(C12Cl)4
MP-ID
mp-736257
元素数
4
位点数
110
密度
1.4216
g/cm³
体积
2,326.25
ų
晶胞参数 a
16.1475
Å
晶胞参数 b
10.7309
Å
晶胞参数 c
16.5149
Å
α 角
54.38
°
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
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.57 | 10.3232 | 5.4 | (1,0,1) |
| 9.92 | 8.9162 | 65.6 | (1,1,1) |
| 10.14 | 8.7232 | 9.7 | (0,1,0) |
| 10.96 | 8.0737 | 34.1 | (2,0,0) |
| 10.99 | 8.0471 | 70.1 | (0,1,2) |
| 11.53 | 7.6749 | 15.8 | (1,1,0) |
| 12.29 | 7.2023 | 9.5 | (1,1,2) |
| 12.79 | 6.9189 | 6.6 | (2,0,1) |
| 13.19 | 6.7125 | 22.9 | (0,0,2) |
| 13.74 | 6.4436 | 28.0 | (2,1,1) |
| 14.29 | 6.1983 | 14.5 | (1,0,2) |
| 14.95 | 5.9253 | 33.3 | (2,1,0) |
| 15.55 | 5.6995 | 42.8 | (2,1,2) |
| 15.97 | 5.5494 | 100.0 | (1,1,-1) |
| 16.58 | 5.3471 | 6.7 | (0,2,2) |
| 17.07 | 5.1936 | 4.0 | (1,1,3) |
| 17.18 | 5.1616 | 16.1 | (2,0,2) |
| 17.75 | 4.9959 | 19.6 | (3,0,1) |
| 18.19 | 4.8762 | 39.5 | (1,2,1) |
| 18.45 | 4.8079 | 10.2 | (3,1,1) |
| 18.61 | 4.7686 | 8.2 | (2,1,-1) |
| 19.17 | 4.6294 | 39.6 | (1,2,3) |
| 19.38 | 4.5807 | 12.5 | (3,1,0) |
| 19.57 | 4.5371 | 8.4 | (2,1,3) |
能量属性
形成能/原子
1.50268
eV/atom
能量/原子
-6.91487
eV/atom
凸包距离
1.6169
eV/atom
未修正能量
-6.8702
eV/atom
体积/原子
21.15
ų
c/a 比
1.0228
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
12.1665
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.005230
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
C · 0.873
元素家族
Metalloid-Nonmetal
溶质分数
0.127
间隙分数
0.873
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.5028
高熵判据（>1.0 视为高熵）
混合熵 ΔS
4.1803
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
14.855%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1876
越小混合越稳定
VEC
4.036
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.3627
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-736257
参考引用
The crystal structure and related material properties of TeAs2(C12Cl)4 were obtained from the Materials Project database (MP-ID: mp-736257, 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
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_TeAs2(C12Cl)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.14747900
_cell_length_b 10.73093400
_cell_length_c 16.51493425
_cell_angle_alpha 54.38041123
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeAs2(C12Cl)4
_chemical_formula_sum 'Te2 As4 C96 Cl8'
_cell_volume 2326.25397825
_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
Te Te0 1 0.50000000 0.00000000 0.50000000 1.0
Te Te1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.58818200 0.67918200 0.07628500 1.0
As As3 1 0.91181800 0.67918200 0.57628500 1.0
As As4 1 0.41181800 0.32081800 0.92371500 1.0
As As5 1 0.08818200 0.32081800 0.42371500 1.0
C C6 1 0.72137100 0.83205000 0.11099300 1.0
C C7 1 0.77862900 0.83205000 0.61099300 1.0
C C8 1 0.27862900 0.16795000 0.88900700 1.0
C C9 1 0.22137100 0.16795000 0.38900700 1.0
C C10 1 0.77156600 0.88934700 0.14569700 1.0
C C11 1 0.72843400 0.88934700 0.64569700 1.0
C C12 1 0.22843400 0.11065300 0.85430300 1.0
C C13 1 0.27156600 0.11065300 0.35430300 1.0
C C14 1 0.72141400 0.85463600 0.22043700 1.0
C C15 1 0.77858600 0.85463600 0.72043700 1.0
C C16 1 0.27858600 0.14536400 0.77956300 1.0
C C17 1 0.22141400 0.14536400 0.27956300 1.0
C C18 1 0.65248200 0.79602900 0.27468400 1.0
C C19 1 0.84751800 0.79602900 0.77468400 1.0
C C20 1 0.34751800 0.20397100 0.72531600 1.0
C C21 1 0.15248200 0.20397100 0.22531600 1.0
C C22 1 0.61951800 0.75248300 0.22088500 1.0
C C23 1 0.88048200 0.75248300 0.72088500 1.0
C C24 1 0.38048200 0.24751700 0.77911500 1.0
C C25 1 0.11951800 0.24751700 0.27911500 1.0
C C26 1 0.64424800 0.76104800 0.13700000 1.0
C C27 1 0.85575200 0.76104800 0.63700000 1.0
C C28 1 0.35575200 0.23895200 0.86300000 1.0
C C29 1 0.14424800 0.23895200 0.36300000 1.0
C C30 1 0.40705500 0.69059700 0.07947600 1.0
C C31 1 0.09294500 0.69059700 0.57947600 1.0
C C32 1 0.59294500 0.30940300 0.92052400 1.0
C C33 1 0.90705500 0.30940300 0.42052400 1.0
C C34 1 0.32687000 0.67175200 0.10436400 1.0
C C35 1 0.17313000 0.67175200 0.60436400 1.0
C C36 1 0.67313000 0.32824800 0.89563600 1.0
C C37 1 0.82687000 0.32824800 0.39563600 1.0
C C38 1 0.33827700 0.55647400 0.19966900 1.0
C C39 1 0.16172300 0.55647400 0.69966900 1.0
C C40 1 0.66172300 0.44352600 0.80033100 1.0
C C41 1 0.83827700 0.44352600 0.30033100 1.0
C C42 1 0.38539100 0.45610900 0.27788800 1.0
C C43 1 0.11460900 0.45610900 0.77788800 1.0
C C44 1 0.61460900 0.54389100 0.72211200 1.0
C C45 1 0.88539100 0.54389100 0.22211200 1.0
C C46 1 0.45711400 0.50527900 0.22868700 1.0
C C47 1 0.04288600 0.50527900 0.72868700 1.0
C C48 1 0.54288600 0.49472100 0.77131300 1.0
C C49 1 0.95711400 0.49472100 0.27131300 1.0
C C50 1 0.47994200 0.61797000 0.13128300 1.0
C C51 1 0.02005800 0.61797000 0.63128300 1.0
C C52 1 0.52005800 0.38203000 0.86871700 1.0
C C53 1 0.97994200 0.38203000 0.36871700 1.0
C C54 1 0.55397100 0.80418900 0.86796100 1.0
C C55 1 0.94602900 0.80418900 0.36796100 1.0
C C56 1 0.44602900 0.19581100 0.13203900 1.0
C C57 1 0.05397100 0.19581100 0.63203900 1.0
C C58 1 0.54145500 0.89322200 0.76921600 1.0
C C59 1 0.95854500 0.89322200 0.26921600 1.0
C C60 1 0.45854500 0.10677800 0.23078400 1.0
C C61 1 0.04145500 0.10677800 0.73078400 1.0
C C62 1 0.56097700 0.02451500 0.75696400 1.0
C C63 1 0.93902300 0.02451500 0.25696400 1.0
C C64 1 0.43902300 0.97548500 0.24303600 1.0
C C65 1 0.06097700 0.97548500 0.74303600 1.0
C C66 1 0.58586200 0.10871600 0.78844800 1.0
C C67 1 0.91413800 0.10871600 0.28844800 1.0
C C68 1 0.41413800 0.89128400 0.21155200 1.0
C C69 1 0.08586200 0.89128400 0.71155200 1.0
C C70 1 0.59184100 0.98804700 0.88408400 1.0
C C71 1 0.90815900 0.98804700 0.38408400 1.0
C C72 1 0.40815900 0.01195300 0.11591600 1.0
C C73 1 0.09184100 0.01195300 0.61591600 1.0
C C74 1 0.57934600 0.83088300 0.93719300 1.0
C C75 1 0.92065400 0.83088300 0.43719300 1.0
C C76 1 0.42065400 0.16911700 0.06280700 1.0
C C77 1 0.07934600 0.16911700 0.56280700 1.0
C C78 1 0.64508300 0.35651300 0.16803400 1.0
C C79 1 0.85491700 0.35651300 0.66803400 1.0
C C80 1 0.35491700 0.64348700 0.83196600 1.0
C C81 1 0.14508300 0.64348700 0.33196600 1.0
C C82 1 0.68611200 0.23293500 0.18938100 1.0
C C83 1 0.81388800 0.23293500 0.68938100 1.0
C C84 1 0.31388800 0.76706500 0.81061900 1.0
C C85 1 0.18611200 0.76706500 0.31061900 1.0
C C86 1 0.73965700 0.31032500 0.11389800 1.0
C C87 1 0.76034300 0.31032500 0.61389800 1.0
C C88 1 0.26034300 0.68967500 0.88610200 1.0
C C89 1 0.23965700 0.68967500 0.38610200 1.0
C C90 1 0.77029000 0.43849700 0.03318200 1.0
C C91 1 0.72971000 0.43849700 0.53318200 1.0
C C92 1 0.22971000 0.56150300 0.96681800 1.0
C C93 1 0.27029000 0.56150300 0.46681800 1.0
C C94 1 0.71688500 0.53144600 0.03487500 1.0
C C95 1 0.78311500 0.53144600 0.53487500 1.0
C C96 1 0.28311500 0.46855400 0.96512500 1.0
C C97 1 0.21688500 0.46855400 0.46512500 1.0
C C98 1 0.65021700 0.51318000 0.09444200 1.0
C C99 1 0.84978300 0.51318000 0.59444200 1.0
C C100 1 0.34978300 0.48682000 0.90555800 1.0
C C101 1 0.15021700 0.48682000 0.40555800 1.0
Cl Cl102 1 0.60523600 0.88494000 0.44963500 1.0
Cl Cl103 1 0.89476400 0.88494000 0.94963500 1.0
Cl Cl104 1 0.39476400 0.11506000 0.55036500 1.0
Cl Cl105 1 0.10523600 0.11506000 0.05036500 1.0
Cl Cl106 1 0.59653200 0.21747400 0.44940800 1.0
Cl Cl107 1 0.90346800 0.21747400 0.94940800 1.0
Cl Cl108 1 0.40346800 0.78252600 0.55059200 1.0
Cl Cl109 1 0.09653200 0.78252600 0.05059200 1.0
