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PmY7Ho4

Alexandria ALEX

Alex-ID: agm003665542 · 空间群: C2/m (#12)

基础信息

化学式
PmY7Ho4
Alex-ID
agm003665542
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
398.38
ų
晶胞参数 a
5.8651
Å
晶胞参数 b
11.6305
Å
晶胞参数 c
6.7107
Å
α 角
82.85
°
β 角
64.09
°
γ 角
75.40
°

组成

元素组成(原子分数)
组成信息
化学式
PmY7Ho4
Pm
1.00 · 8.3%
Y
7.00 · 58.3%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2937
eV/atom
形成能
0.2878
eV/atom
校正后总能量
-64.8520
eV
原始总能量
-64.8520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
22.3207
总磁矩
0.0114
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Y5Ho PmY2 PmHo8

计算时间

2022-04-20 18:37:44.429244

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: agm003665542).

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 agm003665542
data_agm003665542
_cell_length_a     5.86507
_cell_length_b     11.63047
_cell_length_c     6.71065
_cell_angle_alpha  82.84955
_cell_angle_beta   64.08758
_cell_angle_gamma  75.39567
_cell_volume       398.37882
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.78935 0.92248 0.49883 1.00000
  Y2 Y 0.21065 0.07752 0.50117 1.00000
  Y3 Y 0.05825 0.67244 0.21106 1.00000
  Y4 Y 0.94175 0.32756 0.78894 1.00000
  Y5 Y 0.36475 0.50367 0.76683 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63525 0.49633 0.23317 1.00000
  Ho1 Ho 0.63524 0.22546 0.50406 1.00000
  Ho2 Ho 0.36476 0.77454 0.49594 1.00000
  Ho3 Ho 0.74999 0.68398 0.81604 1.00000
  Ho4 Ho 0.25001 0.31602 0.18396 1.00000
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