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PmEuSi4

Alexandria ALEX

Alex-ID: agm079178134 · 空间群: I-4m2 (#119)

基础信息

化学式
PmEuSi4
Alex-ID
agm079178134
元素数
3
位点数
6
空间群
I-4m2 (#119)
晶系
tetragonal
体积
123.51
ų
晶胞参数 a
7.4340
Å
晶胞参数 b
7.4340
Å
晶胞参数 c
7.4340
Å
α 角
146.67
°
β 角
146.67
°
γ 角
47.85
°

组成

元素组成(原子分数)
组成信息
化学式
PmEuSi4
Pm
1.00 · 16.7%
Eu
1.00 · 16.7%
Si
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5668
eV/atom
校正后总能量
-40.1182
eV
原始总能量
-40.1182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
1.8007
总磁矩
6.8999
μB

其他信息

原型 ID

ABC4_1305_spg12

分解产物

PmEuSi4

计算时间

2025-03-07 12:53:17

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: agm079178134).

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 agm079178134
data_agm079178134
_cell_length_a     7.43404
_cell_length_b     7.43404
_cell_length_c     7.43404
_cell_angle_alpha  146.67442
_cell_angle_beta   146.67442
_cell_angle_gamma  47.84611
_cell_volume       123.50827
_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 0.00000 0.00000 0.00000 1.00000
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.41511 0.41511 0.00000 1.00000
  Si2 Si 0.58489 0.58489 0.00000 1.00000
  Si3 Si 0.66422 0.16422 0.50000 1.00000
  Si4 Si 0.83578 0.33578 0.50000 1.00000
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