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CaPm5Ag6

Alexandria ALEX

Alex-ID: agm064534877 · 空间群: Immm (#71)

基础信息

化学式
CaPm5Ag6
Alex-ID
agm064534877
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
310.45
ų
晶胞参数 a
9.1499
Å
晶胞参数 b
9.1499
Å
晶胞参数 c
9.1499
Å
α 角
146.45
°
β 角
132.27
°
γ 角
59.60
°

组成

元素组成(原子分数)
组成信息
化学式
CaPm5Ag6
Ca
1.00 · 8.3%
Pm
5.00 · 41.7%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-0.2788
eV/atom
校正后总能量
-46.2078
eV
原始总能量
-46.2078
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
9.2696
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

CaPm2Ag3 PmAg

计算时间

2024-10-03 05:32:23.280088

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: agm064534877).

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 agm064534877
data_agm064534877
_cell_length_a     9.14989
_cell_length_b     9.14989
_cell_length_c     9.14989
_cell_angle_alpha  146.45167
_cell_angle_beta   132.27281
_cell_angle_gamma  59.59683
_cell_volume       310.45406
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.16321 0.66321 0.50000 1.00000
  Pm2 Pm 0.33268 0.33268 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.66732 0.66732 0.00000 1.00000
  Pm5 Pm 0.83679 0.33679 0.50000 1.00000
  Ag1 Ag 0.57626 0.83105 0.74521 1.00000
  Ag2 Ag 0.08583 0.83105 0.25479 1.00000
  Ag3 Ag 0.74203 0.50000 0.24203 1.00000
  Ag4 Ag 0.25797 0.50000 0.75797 1.00000
  Ag5 Ag 0.91417 0.16895 0.74521 1.00000
  Ag6 Ag 0.42374 0.16895 0.25479 1.00000
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