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BaCaPm

Alexandria ALEX

Alex-ID: agm005659915 · 空间群: P-3m1 (#164)

基础信息

化学式
BaCaPm
Alex-ID
agm005659915
元素数
3
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
260.97
ų
晶胞参数 a
6.1405
Å
晶胞参数 b
6.1391
Å
晶胞参数 c
7.9936
Å
α 角
90.00
°
β 角
90.01
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaCaPm
Ba
2.00 · 33.3%
Ca
2.00 · 33.3%
Pm
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0652
eV/atom
形成能
0.0652
eV/atom
校正后总能量
-16.9594
eV
原始总能量
-16.9594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
7.2117
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

Ba Ca Pm

计算时间

2023-06-19 08:49:00.822488

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: agm005659915).

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 agm005659915
data_agm005659915
_cell_length_a     6.14049
_cell_length_b     6.13912
_cell_length_c     7.99364
_cell_angle_alpha  89.99842
_cell_angle_beta   90.00764
_cell_angle_gamma  60.00077
_cell_volume       260.96851
_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
  Ba1 Ba 0.62944 0.97709 0.20222 1.00000
  Ba2 Ba 0.96274 0.31042 0.37935 1.00000
  Ca1 Ca 0.29645 0.64359 0.56738 1.00000
  Ca2 Ca 0.29572 0.64396 0.01419 1.00000
  Pm1 Pm 0.62808 0.98109 0.73365 1.00000
  Pm2 Pm 0.96004 0.31551 0.84790 1.00000
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