导航

HEAS Data Platform · 材料科学计算数据库

PrSm2Ho9

Alexandria ALEX

Alex-ID: agm017189230 · 空间群: P-31m (#162)

基础信息

化学式
PrSm2Ho9
Alex-ID
agm017189230
元素数
3
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
380.35
ų
晶胞参数 a
6.1827
Å
晶胞参数 b
6.1827
Å
晶胞参数 c
11.4894
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSm2Ho9
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
Ho
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
0.0029
eV/atom
校正后总能量
-55.4028
eV
原始总能量
-55.4028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
14.9098
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_352_spg162

分解产物

SmHo5 PrSmHo4

计算时间

2025-03-02 01:58:56

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: agm017189230).

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 agm017189230
data_agm017189230
_cell_length_a     6.18270
_cell_length_b     6.18270
_cell_length_c     11.48938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.34963
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33333 0.66667 0.00000 1.00000
  Sm2 Sm 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.66667 0.33333 0.50000 1.00000
  Ho2 Ho 0.33333 0.66667 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.33393 0.00000 0.25296 1.00000
  Ho5 Ho 0.33393 0.33393 0.74704 1.00000
  Ho6 Ho 0.66607 0.00000 0.74704 1.00000
  Ho7 Ho 0.00000 0.33393 0.25296 1.00000
  Ho8 Ho 0.66607 0.66607 0.25296 1.00000
  Ho9 Ho 0.00000 0.66607 0.74704 1.00000
获取直接链接