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PmBeCo

Alexandria ALEX

Alex-ID: agm005650197 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
PmBeCo
Alex-ID
agm005650197
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
106.69
ų
晶胞参数 a
3.9974
Å
晶胞参数 b
3.9974
Å
晶胞参数 c
6.6764
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmBeCo
Pm
2.00 · 33.3%
Be
2.00 · 33.3%
Co
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0652
eV/atom
形成能
-0.1429
eV/atom
校正后总能量
-32.0586
eV
原始总能量
-32.0586
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
5.3743
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_546_spg129

分解产物

Pm3Co Be4Co3 Be2Co

计算时间

2023-06-16 21:56:29.417543

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: agm005650197).

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 agm005650197
data_agm005650197
_cell_length_a     3.99743
_cell_length_b     3.99743
_cell_length_c     6.67643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.68575
_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 0.75000 0.75000 0.30576 1.00000
  Pm2 Pm 0.25000 0.25000 0.69424 1.00000
  Be1 Be 0.25000 0.25000 0.13832 1.00000
  Be2 Be 0.75000 0.75000 0.86168 1.00000
  Co1 Co 0.25000 0.75000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.00000 1.00000
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