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Pm2GaTe5Au

Alexandria ALEX

Alex-ID: agm005160101 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pm2GaTe5Au
Alex-ID
agm005160101
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
552.40
ų
晶胞参数 a
4.3560
Å
晶胞参数 b
10.0959
Å
晶胞参数 c
12.8639
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.46
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2GaTe5Au
Pm
4.00 · 22.2%
Ga
2.00 · 11.1%
Te
10.00 · 55.6%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0643
eV/atom
形成能
-0.8513
eV/atom
校正后总能量
-78.3557
eV
原始总能量
-78.3557
eV

电子结构

间接带隙
0.0894
eV
直接带隙
0.0894
eV
费米能级态密度
1.3832
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_198_spg36

分解产物

GaTe2Au Pm2Te3

计算时间

2023-01-07 20:32:38.531458

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: agm005160101).

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 agm005160101
data_agm005160101
_cell_length_a     4.35598
_cell_length_b     10.09591
_cell_length_c     12.86392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.45835
_cell_volume       552.40296
_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 0.87184 0.74369 0.78955 1.00000
  Pm2 Pm 0.11259 0.22518 0.67074 1.00000
  Pm3 Pm 0.12816 0.25631 0.28955 1.00000
  Pm4 Pm 0.88741 0.77482 0.17074 1.00000
  Ga1 Ga 0.57986 0.15972 0.95645 1.00000
  Ga2 Ga 0.42014 0.84028 0.45645 1.00000
  Te1 Te 0.37202 0.74404 0.98123 1.00000
  Te2 Te 0.68743 0.37486 0.83009 1.00000
  Te3 Te 0.50141 0.00282 0.77907 1.00000
  Te4 Te 0.31293 0.62587 0.63547 1.00000
  Te5 Te 0.95918 0.91836 0.56720 1.00000
  Te6 Te 0.62798 0.25596 0.48123 1.00000
  Te7 Te 0.31257 0.62514 0.33009 1.00000
  Te8 Te 0.49859 0.99718 0.27907 1.00000
  Te9 Te 0.68707 0.37413 0.13547 1.00000
  Te10 Te 0.04082 0.08164 0.06720 1.00000
  Au1 Au 0.73275 0.46549 0.61417 1.00000
  Au2 Au 0.26725 0.53451 0.11417 1.00000
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