Th5(PaTe6)2

Alexandria ALEX

Alex-ID: agm003370320 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th5(PaTe6)2

Alex-ID

agm003370320

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

667.45

Å³

晶胞参数 a

7.8883

晶胞参数 b

9.6803

晶胞参数 c

9.9023

α 角

103.54

β 角

90.00

γ 角

114.04

组成

元素组成（原子分数）

组成信息

化学式

Th5(PaTe6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.1169

eV/atom

形成能

-0.9912

eV/atom

校正后总能量

-112.6421

原始总能量

-112.6421

电子结构

间接带隙

0.0256

直接带隙

0.0662

费米能级态密度

2.2241

总磁矩

2.0926

μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

Pa7Te Th7Te12 PaTe2

计算时间

2022-02-08 11:48:35.822487

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: agm003370320).

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

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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 agm003370320
data_agm003370320
_cell_length_a     7.88830
_cell_length_b     9.68035
_cell_length_c     9.90225
_cell_angle_alpha  103.54323
_cell_angle_beta   90.00000
_cell_angle_gamma  114.04405
_cell_volume       667.45200
_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
  Th1 Th 0.30857 0.61713 0.65334 1.00000
  Th2 Th 0.32595 0.65190 0.15710 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.67405 0.34810 0.84290 1.00000
  Th5 Th 0.69143 0.38287 0.34666 1.00000
  Pa1 Pa 0.67353 1.00000 1.00000 1.00000
  Pa2 Pa 0.32647 0.00000 0.00000 1.00000
  Te1 Te 0.99348 0.98697 0.18795 1.00000
  Te2 Te 0.06989 0.64890 0.90278 1.00000
  Te3 Te 0.57900 0.64890 0.90278 1.00000
  Te4 Te 0.08575 0.69144 0.42580 1.00000
  Te5 Te 0.60569 0.69144 0.42580 1.00000
  Te6 Te 0.49361 0.98722 0.70750 1.00000
  Te7 Te 0.50639 0.01278 0.29250 1.00000
  Te8 Te 0.91425 0.30856 0.57420 1.00000
  Te9 Te 0.39431 0.30856 0.57420 1.00000
  Te10 Te 0.93011 0.35110 0.09722 1.00000
  Te11 Te 0.42100 0.35110 0.09722 1.00000
  Te12 Te 0.00652 0.01303 0.81205 1.00000

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