导航

HEAS Data Platform · 材料科学计算数据库

Ca(PmEr2)6

Alexandria ALEX

Alex-ID: agm006102000 · 空间群: R-3m (#166)

基础信息

化学式
Ca(PmEr2)6
Alex-ID
agm006102000
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
674.35
ų
晶胞参数 a
9.2790
Å
晶胞参数 b
9.2790
Å
晶胞参数 c
9.2790
Å
α 角
106.49
°
β 角
106.49
°
γ 角
106.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(PmEr2)6
Ca
1.00 · 5.3%
Pm
6.00 · 31.6%
Er
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.4564
eV/atom
形成能
0.4503
eV/atom
校正后总能量
-76.7051
eV
原始总能量
-76.7050
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
28.3275
总磁矩
-0.0002
μB

其他信息

原型 ID

AB6C12_23_spg166

分解产物

PmEr2 Ca

计算时间

2023-08-25 15:35:49.163182

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: agm006102000).

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 agm006102000
data_agm006102000
_cell_length_a     9.27902
_cell_length_b     9.27902
_cell_length_c     9.27902
_cell_angle_alpha  106.49250
_cell_angle_beta   106.49251
_cell_angle_gamma  106.49251
_cell_volume       674.35253
_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 0.68696 0.29615 0.68696 1.00000
  Pm2 Pm 0.68696 0.68696 0.29615 1.00000
  Pm3 Pm 0.29615 0.68696 0.68696 1.00000
  Pm4 Pm 0.31304 0.31304 0.70385 1.00000
  Pm5 Pm 0.31304 0.70385 0.31304 1.00000
  Pm6 Pm 0.70385 0.31304 0.31304 1.00000
  Er1 Er 0.88728 0.11272 0.50000 1.00000
  Er2 Er 0.33629 0.09706 0.33629 1.00000
  Er3 Er 0.33629 0.33629 0.09706 1.00000
  Er4 Er 0.90294 0.66371 0.66371 1.00000
  Er5 Er 0.66371 0.66371 0.90294 1.00000
  Er6 Er 0.66371 0.90294 0.66371 1.00000
  Er7 Er 0.50000 0.88728 0.11272 1.00000
  Er8 Er 0.11272 0.50000 0.88728 1.00000
  Er9 Er 0.11272 0.88728 0.50000 1.00000
  Er10 Er 0.50000 0.11272 0.88728 1.00000
  Er11 Er 0.88728 0.50000 0.11272 1.00000
  Er12 Er 0.09706 0.33629 0.33629 1.00000
获取直接链接