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Pm6GeTe3Pt2

Alexandria ALEX

Alex-ID: agm004594166 · 空间群: C2/m (#12)

基础信息

化学式
Pm6GeTe3Pt2
Alex-ID
agm004594166
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
354.02
ų
晶胞参数 a
4.2825
Å
晶胞参数 b
8.9115
Å
晶胞参数 c
9.9137
Å
α 角
106.20
°
β 角
102.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6GeTe3Pt2
Pm
6.00 · 50.0%
Ge
1.00 · 8.3%
Te
3.00 · 25.0%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0772
eV/atom
形成能
-1.2204
eV/atom
校正后总能量
-69.3675
eV
原始总能量
-69.3675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
6.6952
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pm6GeTe5 PmPt Pm3GeTe2

计算时间

2022-06-27 11:51:49.057265

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: agm004594166).

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 agm004594166
data_agm004594166
_cell_length_a     4.28254
_cell_length_b     8.91153
_cell_length_c     9.91367
_cell_angle_alpha  106.19816
_cell_angle_beta   102.47373
_cell_angle_gamma  90.00000
_cell_volume       354.01678
_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 0.33908 0.89252 0.67817 1.00000
  Pm2 Pm 0.67503 0.56602 0.35006 1.00000
  Pm3 Pm 0.66092 0.10748 0.32183 1.00000
  Pm4 Pm 0.00684 0.23631 0.01368 1.00000
  Pm5 Pm 0.99316 0.76369 0.98632 1.00000
  Pm6 Pm 0.32497 0.43398 0.64994 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83519 0.16151 0.67037 1.00000
  Te3 Te 0.16481 0.83849 0.32963 1.00000
  Pt1 Pt 0.83237 0.66260 0.66474 1.00000
  Pt2 Pt 0.16763 0.33740 0.33526 1.00000
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