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Ce2Pm2Y7

Alexandria ALEX

Alex-ID: agm005570019 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Pm2Y7
Alex-ID
agm005570019
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
364.93
ų
晶胞参数 a
6.0423
Å
晶胞参数 b
8.0923
Å
晶胞参数 c
8.0923
Å
α 角
92.32
°
β 角
74.55
°
γ 角
74.55
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pm2Y7
Ce
2.00 · 18.2%
Pm
2.00 · 18.2%
Y
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2087
eV/atom
形成能
0.2018
eV/atom
校正后总能量
-64.3901
eV
原始总能量
-64.3901
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
24.8281
总磁矩
2.3128
μB

其他信息

原型 ID

A2B2C7_242_spg12

分解产物

Pm2Y7 Ce

计算时间

2023-06-05 06:06:40.773400

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: agm005570019).

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 agm005570019
data_agm005570019
_cell_length_a     6.04225
_cell_length_b     8.09230
_cell_length_c     8.09230
_cell_angle_alpha  92.31747
_cell_angle_beta   74.54550
_cell_angle_gamma  74.54549
_cell_volume       364.92751
_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
  Ce1 Ce 0.50000 0.78702 0.21298 1.00000
  Ce2 Ce 0.50000 0.21298 0.78702 1.00000
  Pm1 Pm 0.59020 0.77163 0.77163 1.00000
  Pm2 Pm 0.40980 0.22837 0.22837 1.00000
  Y1 Y 0.17440 0.06641 0.58986 1.00000
  Y2 Y 0.82560 0.41014 0.93359 1.00000
  Y3 Y 0.82560 0.93359 0.41014 1.00000
  Y4 Y 0.17440 0.58986 0.06641 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.80375 0.40867 0.40867 1.00000
  Y7 Y 0.19625 0.59133 0.59133 1.00000
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