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Ce2Pm2AlGe4

Alexandria ALEX

Alex-ID: agm004566735 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce2Pm2AlGe4
Alex-ID
agm004566735
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
220.59
ų
晶胞参数 a
6.6425
Å
晶胞参数 b
6.6425
Å
晶胞参数 c
6.6425
Å
α 角
99.47
°
β 角
114.69
°
γ 角
114.69
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pm2AlGe4
Ce
2.00 · 22.2%
Pm
2.00 · 22.2%
Al
1.00 · 11.1%
Ge
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.4404
eV/atom
形成能
-0.3074
eV/atom
校正后总能量
-46.3504
eV
原始总能量
-46.3504
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.2841
总磁矩
1.7802
μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

CeAlGe PmGe CeGe

计算时间

2022-06-19 10:02:47.556498

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: agm004566735).

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 agm004566735
data_agm004566735
_cell_length_a     6.64246
_cell_length_b     6.64246
_cell_length_c     6.64246
_cell_angle_alpha  99.47175
_cell_angle_beta   114.69069
_cell_angle_gamma  114.69069
_cell_volume       220.59330
_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
  Ce1 Ce 1.00000 0.67367 0.67367 1.00000
  Ce2 Ce 0.00000 0.32633 0.32633 1.00000
  Pm1 Pm 0.50000 0.75000 0.25000 1.00000
  Pm2 Pm 0.50000 0.25000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.75509 0.24491 1.00000
  Ge2 Ge 0.51018 0.75509 0.75509 1.00000
  Ge3 Ge 0.00000 0.24491 0.75509 1.00000
  Ge4 Ge 0.48982 0.24491 0.24491 1.00000
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