导航

HEAS Data Platform · 材料科学计算数据库

Ca2Pr5Ho4

Alexandria ALEX

Alex-ID: agm005669534 · 空间群: Immm (#71)

基础信息

化学式
Ca2Pr5Ho4
Alex-ID
agm005669534
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
393.79
ų
晶胞参数 a
3.5152
Å
晶胞参数 b
11.7525
Å
晶胞参数 c
11.3349
Å
α 角
121.23
°
β 角
98.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Pr5Ho4
Ca
2.00 · 18.2%
Pr
5.00 · 45.5%
Ho
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1750
eV/atom
形成能
0.1739
eV/atom
校正后总能量
-44.3251
eV
原始总能量
-44.3251
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
14.9855
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_180_spg71

分解产物

Pr2Ho7 Ca Pr

计算时间

2023-06-21 10:35:38.031995

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: agm005669534).

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 agm005669534
data_agm005669534
_cell_length_a     3.51518
_cell_length_b     11.75253
_cell_length_c     11.33490
_cell_angle_alpha  121.22652
_cell_angle_beta   98.92029
_cell_angle_gamma  90.00000
_cell_volume       393.79129
_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 0.19235 0.19235 0.38469 1.00000
  Ca2 Ca 0.80765 0.80765 0.61531 1.00000
  Pr1 Pr 0.82243 0.11808 0.64486 1.00000
  Pr2 Pr 0.17757 0.88192 0.35514 1.00000
  Pr3 Pr 0.82243 0.52678 0.64486 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.17757 0.47322 0.35514 1.00000
  Ho1 Ho 0.41443 0.41443 0.82886 1.00000
  Ho2 Ho 1.00000 0.27524 1.00000 1.00000
  Ho3 Ho 0.58557 0.58557 0.17114 1.00000
  Ho4 Ho 0.00000 0.72476 0.00000 1.00000
获取直接链接