Pm7Ho12Cd

Alexandria ALEX

Alex-ID: agm005806056 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Pm7Ho12Cd

Alex-ID

agm005806056

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

663.06

Å³

晶胞参数 a

8.7215

晶胞参数 b

8.7190

晶胞参数 c

8.7214

α 角

89.34

β 角

89.33

γ 角

89.30

组成

元素组成（原子分数）

组成信息

化学式

Pm7Ho12Cd

7.00 · 35.0%

12.00 · 60.0%

1.00 · 5.0%

能量与稳定性

凸包上方能量

0.2267

eV/atom

形成能

0.1897

eV/atom

校正后总能量

-85.3269

原始总能量

-85.3269

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

35.2415

总磁矩

0.0032

μB

其他信息

原型 ID

AB7C12_23_spg148

分解产物

PmHoCd Pm3Ho5 Pm2Ho7

计算时间

2023-07-15 17:44:32.572467

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: agm005806056).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005806056
data_agm005806056
_cell_length_a     8.72150
_cell_length_b     8.71898
_cell_length_c     8.72135
_cell_angle_alpha  89.34121
_cell_angle_beta   89.33116
_cell_angle_gamma  89.29644
_cell_volume       663.05578
_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 0.21456 0.62057 0.76737 1.00000
  Pm2 Pm 0.37948 0.23304 0.78564 1.00000
  Pm3 Pm 0.23284 0.78554 0.37937 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.76716 0.21446 0.62063 1.00000
  Pm6 Pm 0.62052 0.76696 0.21436 1.00000
  Pm7 Pm 0.78544 0.37943 0.23263 1.00000
  Ho1 Ho 0.00575 0.33145 0.89163 1.00000
  Ho2 Ho 0.66856 0.10801 0.99421 1.00000
  Ho3 Ho 0.46339 0.12247 0.34024 1.00000
  Ho4 Ho 0.87740 0.65989 0.53671 1.00000
  Ho5 Ho 0.10835 0.99425 0.66861 1.00000
  Ho6 Ho 0.65975 0.53693 0.87723 1.00000
  Ho7 Ho 0.34025 0.46307 0.12277 1.00000
  Ho8 Ho 0.89165 0.00575 0.33139 1.00000
  Ho9 Ho 0.12260 0.34011 0.46329 1.00000
  Ho10 Ho 0.53661 0.87753 0.65976 1.00000
  Ho11 Ho 0.33144 0.89199 0.00579 1.00000
  Ho12 Ho 0.99425 0.66855 0.10837 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000

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