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Pm2Th3Te8

Alexandria ALEX

Alex-ID: agm003355554 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Th3Te8
Alex-ID
agm003355554
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
504.12
ų
晶胞参数 a
7.4925
Å
晶胞参数 b
8.8527
Å
晶胞参数 c
9.0924
Å
α 角
119.13
°
β 角
104.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Th3Te8
Pm
2.00 · 15.4%
Th
3.00 · 23.1%
Te
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
-1.1795
eV/atom
校正后总能量
-72.2356
eV
原始总能量
-72.2356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
7.9120
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C8_247_spg12

分解产物

Pm5Te6 Pm2Te3 Th7Te12

计算时间

2022-02-03 13:43:13.006895

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: agm003355554).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003355554
data_agm003355554
_cell_length_a     7.49253
_cell_length_b     8.85268
_cell_length_c     9.09242
_cell_angle_alpha  119.13155
_cell_angle_beta   104.68816
_cell_angle_gamma  90.00000
_cell_volume       504.11969
_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
  Pm1 Pm 0.32560 0.24545 0.49089 1.00000
  Pm2 Pm 0.67440 0.75455 0.50911 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.24889 1.00000 1.00000
  Th3 Th 1.00000 0.75111 0.00000 1.00000
  Te1 Te 0.89459 0.61268 0.22535 1.00000
  Te2 Te 0.10541 0.38732 0.77465 1.00000
  Te3 Te 0.90955 0.12770 0.25540 1.00000
  Te4 Te 0.09045 0.87230 0.74460 1.00000
  Te5 Te 0.58310 0.62350 0.75342 1.00000
  Te6 Te 0.58310 0.12992 0.75342 1.00000
  Te7 Te 0.41690 0.87008 0.24658 1.00000
  Te8 Te 0.41690 0.37650 0.24658 1.00000
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