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PaCrTe4

Alexandria ALEX

Alex-ID: agm005779060 · 空间群: C2/m (#12)

基础信息

化学式
PaCrTe4
Alex-ID
agm005779060
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
205.90
ų
晶胞参数 a
4.1757
Å
晶胞参数 b
8.2444
Å
晶胞参数 c
6.8199
Å
α 角
114.10
°
β 角
90.00
°
γ 角
104.67
°

组成

元素组成(原子分数)
组成信息
化学式
PaCrTe4
Pa
1.00 · 16.7%
Cr
1.00 · 16.7%
Te
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0380
eV/atom
形成能
-0.5219
eV/atom
校正后总能量
-34.8204
eV
原始总能量
-34.8204
eV

电子结构

间接带隙
0.4635
eV
直接带隙
0.6157
eV
费米能级态密度
-0.2335
总磁矩
2.9974
μB

其他信息

原型 ID

ABC4_1490_spg12

分解产物

Cr2Te3 PaTe3 Cr

计算时间

2023-07-28 03:19:51.925201

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: agm005779060).

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 agm005779060
data_agm005779060
_cell_length_a     4.17575
_cell_length_b     8.24445
_cell_length_c     6.81994
_cell_angle_alpha  114.10438
_cell_angle_beta   90.00000
_cell_angle_gamma  104.66968
_cell_volume       205.90235
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.62408 0.24816 0.30622 1.00000
  Te2 Te 0.88673 0.77346 0.25141 1.00000
  Te3 Te 0.37592 0.75184 0.69378 1.00000
  Te4 Te 0.11327 0.22654 0.74859 1.00000
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