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Ca3Pm2V3

Alexandria ALEX

Alex-ID: agm012220802 · 空间群: C2/m (#12)

基础信息

化学式
Ca3Pm2V3
Alex-ID
agm012220802
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
216.09
ų
晶胞参数 a
11.1781
Å
晶胞参数 b
11.1781
Å
晶胞参数 c
5.9228
Å
α 角
90.39
°
β 角
90.39
°
γ 角
16.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Pm2V3
Ca
3.00 · 37.5%
Pm
2.00 · 25.0%
V
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.5399
eV/atom
形成能
0.5399
eV/atom
校正后总能量
-38.5441
eV
原始总能量
-38.5440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
8.1858
总磁矩
2.7361
μB

其他信息

原型 ID

A2B3C3_57_spg12

分解产物

Ca Pm V

计算时间

2024-06-24 11:43:39.569582

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: agm012220802).

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 agm012220802
data_agm012220802
_cell_length_a     11.17805
_cell_length_b     11.17805
_cell_length_c     5.92281
_cell_angle_alpha  90.39180
_cell_angle_beta   90.39180
_cell_angle_gamma  16.97785
_cell_volume       216.09038
_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 0.37013 0.37013 0.25878 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.62987 0.62987 0.74122 1.00000
  Pm1 Pm 0.71460 0.71460 0.24751 1.00000
  Pm2 Pm 0.28540 0.28540 0.75249 1.00000
  V1 V 0.91183 0.91183 0.82296 1.00000
  V2 V 0.08817 0.08817 0.17704 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
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