Te7(P3Se4)2

Alexandria ALEX

Alex-ID: agm006236459 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

Te7(P3Se4)2

Alex-ID

agm006236459

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

2,554.40

Å³

晶胞参数 a

12.2675

晶胞参数 b

13.7548

晶胞参数 c

15.1384

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Te7(P3Se4)2

24.00 · 28.6%

32.00 · 38.1%

28.00 · 33.3%

能量与稳定性

凸包上方能量

0.1390

eV/atom

形成能

0.0935

eV/atom

校正后总能量

-321.6477

原始总能量

-321.6477

电子结构

间接带隙

0.5541

直接带隙

0.5541

费米能级态密度

-1.1424

总磁矩

0.0000

μB

其他信息

原型 ID

A6B7C8_2_spg61

分解产物

PSe Te TeSe

计算时间

2024-10-21 08:16:08

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006236459).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

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

# CIF generated by HEAS from Alexandria entry agm006236459
data_agm006236459
_cell_length_a     12.26748
_cell_length_b     13.75485
_cell_length_c     15.13835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2554.40479
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  P1 P 0.16366 0.49879 0.02268 1.00000
  P2 P 0.33634 0.50121 0.52268 1.00000
  P3 P 0.83634 0.99879 0.47732 1.00000
  P4 P 0.66366 0.00121 0.97732 1.00000
  P5 P 0.83634 0.50121 0.97732 1.00000
  P6 P 0.66366 0.49879 0.47732 1.00000
  P7 P 0.16366 0.00121 0.52268 1.00000
  P8 P 0.33634 0.99879 0.02268 1.00000
  P9 P 0.04476 0.10923 0.34854 1.00000
  P10 P 0.45524 0.89077 0.84854 1.00000
  P11 P 0.95524 0.60923 0.15146 1.00000
  P12 P 0.54476 0.39077 0.65146 1.00000
  P13 P 0.95524 0.89077 0.65146 1.00000
  P14 P 0.54476 0.10923 0.15146 1.00000
  P15 P 0.04476 0.39077 0.84854 1.00000
  P16 P 0.45524 0.60923 0.34854 1.00000
  P17 P 0.44956 0.33429 0.41262 1.00000
  P18 P 0.05044 0.66571 0.91262 1.00000
  P19 P 0.55044 0.83429 0.08738 1.00000
  P20 P 0.94956 0.16571 0.58738 1.00000
  P21 P 0.55044 0.66571 0.58738 1.00000
  P22 P 0.94956 0.33429 0.08738 1.00000
  P23 P 0.44956 0.16571 0.91262 1.00000
  P24 P 0.05044 0.83429 0.41262 1.00000
  Se1 Se 0.27562 0.40072 0.40990 1.00000
  Se2 Se 0.22438 0.59928 0.90990 1.00000
  Se3 Se 0.72438 0.90072 0.09010 1.00000
  Se4 Se 0.77562 0.09928 0.59010 1.00000
  Se5 Se 0.72438 0.59928 0.59010 1.00000
  Se6 Se 0.77562 0.40072 0.09010 1.00000
  Se7 Se 0.27562 0.09928 0.90990 1.00000
  Se8 Se 0.22438 0.90072 0.40990 1.00000
  Se9 Se 0.40946 0.20313 0.12297 1.00000
  Se10 Se 0.09054 0.79687 0.62297 1.00000
  Se11 Se 0.59054 0.70313 0.37703 1.00000
  Se12 Se 0.90946 0.29687 0.87703 1.00000
  Se13 Se 0.59054 0.79687 0.87703 1.00000
  Se14 Se 0.90946 0.20313 0.37703 1.00000
  Se15 Se 0.40946 0.29687 0.62297 1.00000
  Se16 Se 0.09054 0.70313 0.12297 1.00000
  Se17 Se 0.02969 0.36621 0.22210 1.00000
  Se18 Se 0.47031 0.63379 0.72210 1.00000
  Se19 Se 0.97031 0.86621 0.27790 1.00000
  Se20 Se 0.52969 0.13379 0.77790 1.00000
  Se21 Se 0.97031 0.63379 0.77790 1.00000
  Se22 Se 0.52969 0.36621 0.27790 1.00000
  Se23 Se 0.02969 0.13379 0.72210 1.00000
  Se24 Se 0.47031 0.86621 0.22210 1.00000
  Se25 Se 0.18886 0.15527 0.45498 1.00000
  Se26 Se 0.31114 0.84473 0.95498 1.00000
  Se27 Se 0.81114 0.65527 0.04502 1.00000
  Se28 Se 0.68886 0.34473 0.54502 1.00000
  Se29 Se 0.81114 0.84473 0.54502 1.00000
  Se30 Se 0.68886 0.15527 0.04502 1.00000
  Se31 Se 0.18886 0.34473 0.95498 1.00000
  Se32 Se 0.31114 0.65527 0.45498 1.00000
  Te1 Te 0.31799 0.47298 0.13219 1.00000
  Te2 Te 0.18201 0.52702 0.63219 1.00000
  Te3 Te 0.68201 0.97298 0.36781 1.00000
  Te4 Te 0.81799 0.02702 0.86781 1.00000
  Te5 Te 0.68201 0.52702 0.86781 1.00000
  Te6 Te 0.81799 0.47298 0.36781 1.00000
  Te7 Te 0.31799 0.02702 0.63219 1.00000
  Te8 Te 0.18201 0.97298 0.13219 1.00000
  Te9 Te 0.12813 0.18865 0.19830 1.00000
  Te10 Te 0.37187 0.81135 0.69830 1.00000
  Te11 Te 0.87187 0.68865 0.30170 1.00000
  Te12 Te 0.62813 0.31135 0.80170 1.00000
  Te13 Te 0.87187 0.81135 0.80170 1.00000
  Te14 Te 0.62813 0.18865 0.30170 1.00000
  Te15 Te 0.12813 0.31135 0.69830 1.00000
  Te16 Te 0.37187 0.68865 0.19830 1.00000
  Te17 Te 0.40430 0.15289 0.37441 1.00000
  Te18 Te 0.09570 0.84711 0.87441 1.00000
  Te19 Te 0.59570 0.65289 0.12559 1.00000
  Te20 Te 0.90430 0.34711 0.62559 1.00000
  Te21 Te 0.59570 0.84711 0.62559 1.00000
  Te22 Te 0.90430 0.15289 0.12559 1.00000
  Te23 Te 0.40430 0.34711 0.87441 1.00000
  Te24 Te 0.09570 0.65289 0.37441 1.00000
  Te25 Te 0.00000 0.00000 0.00000 1.00000
  Te26 Te 0.50000 0.00000 0.50000 1.00000
  Te27 Te 0.00000 0.50000 0.50000 1.00000
  Te28 Te 0.50000 0.50000 0.00000 1.00000

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