导航

HEAS Data Platform · 材料科学计算数据库

CaPm2Gd9

Alexandria ALEX

Alex-ID: agm101754147 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
CaPm2Gd9
Alex-ID
agm101754147
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
405.40
ų
晶胞参数 a
11.4585
Å
晶胞参数 b
11.4585
Å
晶胞参数 c
3.5665
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.03
°

组成

元素组成（原子分数）
组成信息
化学式
CaPm2Gd9
Ca
1.00 · 8.3%
Pm
2.00 · 16.7%
Gd
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0414
eV/atom
形成能
0.0414
eV/atom
校正后总能量
-137.7351
eV
原始总能量
-137.7351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
18.7367
总磁矩
7.0377
μB

其他信息

原型 ID

AB2C9_576_spg1

分解产物

Ca Pm Gd

计算时间

2025-05-19 06:48:43

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: agm101754147).

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 agm101754147
data_agm101754147
_cell_length_a     11.45847
_cell_length_b     11.45847
_cell_length_c     3.56650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03137
_cell_volume       405.40425
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33311 0.66689 0.00000 1.00000
  Pm2 Pm 0.66689 0.33311 0.00000 1.00000
  Gd1 Gd 0.17783 0.82217 0.50000 1.00000
  Gd2 Gd 0.00000 0.50000 0.00000 1.00000
  Gd3 Gd 0.50000 0.50000 0.00000 1.00000
  Gd4 Gd 0.17911 0.35588 0.50000 1.00000
  Gd5 Gd 0.82217 0.17783 0.50000 1.00000
  Gd6 Gd 0.35588 0.17911 0.50000 1.00000
  Gd7 Gd 0.82089 0.64412 0.50000 1.00000
  Gd8 Gd 0.50000 0.00000 0.00000 1.00000
  Gd9 Gd 0.64412 0.82089 0.50000 1.00000
获取直接链接