Te2As2Se8S(OF6)2
高熵材料 HEAMP-ID: mp-557236 · 空间群: P2_1/c (#14)
基础信息
化学式
Te2As2Se8S(OF6)2
MP-ID
mp-557236
元素数
6
位点数
108
密度
3.6264
g/cm³
体积
2,433.78
ų
晶胞参数 a
8.8293
Å
晶胞参数 b
7.4845
Å
晶胞参数 c
36.8433
Å
α 角
88.42
°
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 |
|---|---|---|---|
| 4.80 | 18.4146 | 53.9 | (0,0,2) |
| 9.61 | 9.2073 | 49.5 | (0,0,4) |
| 10.30 | 8.5860 | 17.1 | (1,0,1) |
| 11.11 | 7.9615 | 59.0 | (1,0,2) |
| 11.83 | 7.4816 | 8.5 | (0,1,0) |
| 12.35 | 7.1680 | 16.0 | (1,0,3) |
| 12.65 | 6.9991 | 64.6 | (0,1,2) |
| 12.89 | 6.8656 | 26.9 | (0,1,-2) |
| 13.90 | 6.3727 | 2.5 | (1,0,4) |
| 15.47 | 5.7294 | 8.5 | (0,1,-4) |
| 15.52 | 5.7080 | 71.6 | (1,1,0) |
| 15.67 | 5.6561 | 4.1 | (1,0,5) |
| 17.60 | 5.0399 | 7.4 | (1,0,6) |
| 18.11 | 4.8978 | 10.0 | (1,1,4) |
| 18.44 | 4.8111 | 21.4 | (0,1,6) |
| 18.46 | 4.8062 | 16.2 | (1,1,-4) |
| 18.95 | 4.6825 | 3.7 | (0,1,-6) |
| 19.28 | 4.6037 | 21.3 | (0,0,8) |
| 19.47 | 4.5586 | 10.3 | (1,1,5) |
| 19.64 | 4.5197 | 8.5 | (1,0,7) |
| 19.88 | 4.4665 | 2.3 | (1,1,-5) |
| 20.26 | 4.3833 | 21.2 | (2,0,1) |
| 21.03 | 4.2246 | 3.7 | (1,1,6) |
| 21.39 | 4.1542 | 9.4 | (2,0,3) |
能量属性
形成能/原子
-1.51539
eV/atom
能量/原子
-4.50067
eV/atom
凸包距离
0.0919
eV/atom
未修正能量
-4.2444
eV/atom
体积/原子
22.53
ų
c/a 比
4.1729
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
0.0908
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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
F · 0.444
元素家族
Metalloid-Nonmetal
溶质分数
0.556
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
1.4213
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.8164
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
40.776%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7620
越小混合越稳定
VEC
4.444
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
0.7932
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-557236
参考引用
The crystal structure and related material properties of Te2As2Se8S(OF6)2 were obtained from the Materials Project database (MP-ID: mp-557236, 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_Te2As2Se8S(OF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82929400
_cell_length_b 7.48448000
_cell_length_c 36.84331146
_cell_angle_alpha 88.41708902
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2As2Se8S(OF6)2
_chemical_formula_sum 'Te8 As8 Se32 S4 O8 F48'
_cell_volume 2433.77546673
_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
Te Te0 1 0.46158900 0.15253400 0.68559800 1.0
Te Te1 1 0.96158900 0.84746600 0.81440200 1.0
Te Te2 1 0.03841100 0.15253400 0.18559800 1.0
Te Te3 1 0.32937700 0.30360000 0.07256100 1.0
Te Te4 1 0.17062300 0.30360000 0.57256100 1.0
Te Te5 1 0.82937700 0.69640000 0.42743900 1.0
Te Te6 1 0.67062300 0.69640000 0.92743900 1.0
Te Te7 1 0.53841100 0.84746600 0.31440200 1.0
As As8 1 0.12124300 0.22372000 0.45435800 1.0
As As9 1 0.87875700 0.77628000 0.54564200 1.0
As As10 1 0.25685100 0.39529200 0.29258700 1.0
As As11 1 0.74314900 0.60470800 0.70741300 1.0
As As12 1 0.75685100 0.60470800 0.20741300 1.0
As As13 1 0.24314900 0.39529200 0.79258700 1.0
As As14 1 0.37875700 0.22372000 0.95435800 1.0
As As15 1 0.62124300 0.77628000 0.04564200 1.0
Se Se16 1 0.75320800 0.07894800 0.29830700 1.0
Se Se17 1 0.03473700 0.10221800 0.70381600 1.0
Se Se18 1 0.05741400 0.66214700 0.38287700 1.0
Se Se19 1 0.22745400 0.99184000 0.09782100 1.0
Se Se20 1 0.94258600 0.33785300 0.61712300 1.0
Se Se21 1 0.44258600 0.66214700 0.88287700 1.0
Se Se22 1 0.78683400 0.57221800 0.83180600 1.0
Se Se23 1 0.25320800 0.92105200 0.20169300 1.0
Se Se24 1 0.46526300 0.10221800 0.20381600 1.0
Se Se25 1 0.63352300 0.50965800 0.39031700 1.0
Se Se26 1 0.41736100 0.93943900 0.85379600 1.0
Se Se27 1 0.01145100 0.93818800 0.88123700 1.0
Se Se28 1 0.96526300 0.89778200 0.29618400 1.0
Se Se29 1 0.71316600 0.57221800 0.33180600 1.0
Se Se30 1 0.48854900 0.93818800 0.38123700 1.0
Se Se31 1 0.51145100 0.06181200 0.61876300 1.0
Se Se32 1 0.27254600 0.99184000 0.59782100 1.0
Se Se33 1 0.72745400 0.00816000 0.40217900 1.0
Se Se34 1 0.74679200 0.07894800 0.79830700 1.0
Se Se35 1 0.28683400 0.42778200 0.66819400 1.0
Se Se36 1 0.13352300 0.49034200 0.10968300 1.0
Se Se37 1 0.55741400 0.33785300 0.11712300 1.0
Se Se38 1 0.53473700 0.89778200 0.79618400 1.0
Se Se39 1 0.58263900 0.06056100 0.14620400 1.0
Se Se40 1 0.24679200 0.92105200 0.70169300 1.0
Se Se41 1 0.21316600 0.42778200 0.16819400 1.0
Se Se42 1 0.86647700 0.50965800 0.89031700 1.0
Se Se43 1 0.77254600 0.00816000 0.90217900 1.0
Se Se44 1 0.36647700 0.49034200 0.60968300 1.0
Se Se45 1 0.91736100 0.06056100 0.64620400 1.0
Se Se46 1 0.98854900 0.06181200 0.11876300 1.0
Se Se47 1 0.08263900 0.93943900 0.35379600 1.0
S S48 1 0.35225300 0.72980600 0.49184600 1.0
S S49 1 0.64774700 0.27019400 0.50815400 1.0
S S50 1 0.85225300 0.27019400 0.00815400 1.0
S S51 1 0.14774700 0.72980600 0.99184600 1.0
O O52 1 0.61534700 0.35975800 0.47355200 1.0
O O53 1 0.02220300 0.75587700 0.96678300 1.0
O O54 1 0.11534700 0.64024200 0.02644800 1.0
O O55 1 0.52220300 0.24412300 0.53321700 1.0
O O56 1 0.38465300 0.64024200 0.52644800 1.0
O O57 1 0.47779700 0.75587700 0.46678300 1.0
O O58 1 0.97779700 0.24412300 0.03321700 1.0
O O59 1 0.88465300 0.35975800 0.97355200 1.0
F F60 1 0.93201100 0.55393500 0.22834500 1.0
F F61 1 0.32796200 0.17794500 0.30497900 1.0
F F62 1 0.06798900 0.44606500 0.77165500 1.0
F F63 1 0.73820200 0.80802000 0.57910500 1.0
F F64 1 0.76179800 0.80802000 0.07910500 1.0
F F65 1 0.26179800 0.19198000 0.42089500 1.0
F F66 1 0.52109300 0.25579600 0.98721800 1.0
F F67 1 0.18909400 0.30886700 0.25076700 1.0
F F68 1 0.67203800 0.82205500 0.69502100 1.0
F F69 1 0.18957900 0.61151900 0.28005400 1.0
F F70 1 0.19415400 0.44008100 0.46241700 1.0
F F71 1 0.50264300 0.32038300 0.92040300 1.0
F F72 1 0.67572600 0.52030800 0.66562000 1.0
F F73 1 0.08159900 0.34051100 0.31339200 1.0
F F74 1 0.54394800 0.99072200 0.05544000 1.0
F F75 1 0.02109300 0.74420400 0.51278200 1.0
F F76 1 0.31042100 0.61151900 0.78005400 1.0
F F77 1 0.81042100 0.38848100 0.71994600 1.0
F F78 1 0.30584600 0.44008100 0.96241700 1.0
F F79 1 0.68909400 0.69113300 0.24923300 1.0
F F80 1 0.49735700 0.67961700 0.07959700 1.0
F F81 1 0.56798900 0.55393500 0.72834500 1.0
F F82 1 0.97890700 0.25579600 0.48721800 1.0
F F83 1 0.17572600 0.47969200 0.83438000 1.0
F F84 1 0.81090600 0.69113300 0.74923300 1.0
F F85 1 0.25946200 0.12723300 0.98816500 1.0
F F86 1 0.74053800 0.87276700 0.01183500 1.0
F F87 1 0.69415400 0.55991900 0.03758300 1.0
F F88 1 0.91840100 0.65948900 0.68660800 1.0
F F89 1 0.31090600 0.30886700 0.75076700 1.0
F F90 1 0.95605200 0.99072200 0.55544000 1.0
F F91 1 0.99735700 0.32038300 0.42040300 1.0
F F92 1 0.58159900 0.65948900 0.18660800 1.0
F F93 1 0.24053800 0.12723300 0.48816500 1.0
F F94 1 0.23820200 0.19198000 0.92089500 1.0
F F95 1 0.17203800 0.17794500 0.80497900 1.0
F F96 1 0.32427400 0.47969200 0.33438000 1.0
F F97 1 0.47890700 0.74420400 0.01278200 1.0
F F98 1 0.80584600 0.55991900 0.53758300 1.0
F F99 1 0.82796200 0.82205500 0.19502100 1.0
F F100 1 0.41840100 0.34051100 0.81339200 1.0
F F101 1 0.00264300 0.67961700 0.57959700 1.0
F F102 1 0.75946200 0.87276700 0.51183500 1.0
F F103 1 0.45605200 0.00927800 0.94456000 1.0
F F104 1 0.04394800 0.00927800 0.44456000 1.0
F F105 1 0.43201100 0.44606500 0.27165500 1.0
F F106 1 0.68957900 0.38848100 0.21994600 1.0
F F107 1 0.82427400 0.52030800 0.16562000 1.0
