导航

HEAS Data Platform · 材料科学计算数据库

Pa(CrGe)2

Alexandria ALEX

Alex-ID: agm005952182 · 空间群: Fmmm (#69)

基础信息

化学式
Pa(CrGe)2
Alex-ID
agm005952182
元素数
3
位点数
5
空间群
Fmmm (#69)
晶系
orthorhombic
体积
84.46
ų
晶胞参数 a
4.4724
Å
晶胞参数 b
4.4724
Å
晶胞参数 c
5.1541
Å
α 角
107.96
°
β 角
107.96
°
γ 角
106.81
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(CrGe)2
Pa
1.00 · 20.0%
Cr
2.00 · 40.0%
Ge
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1384
eV/atom
形成能
-0.1634
eV/atom
校正后总能量
-38.7971
eV
原始总能量
-38.7971
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
4.1159
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_193_spg69

分解产物

Pa5Ge4 Cr3Ge PaGe2

计算时间

2023-08-03 14:52:53.863787

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: agm005952182).

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 agm005952182
data_agm005952182
_cell_length_a     4.47240
_cell_length_b     4.47236
_cell_length_c     5.15408
_cell_angle_alpha  107.96145
_cell_angle_beta   107.96421
_cell_angle_gamma  106.80807
_cell_volume       84.45795
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.88228 0.38230 0.26429 1.00000
  Cr2 Cr 0.11772 0.61770 0.73571 1.00000
  Ge1 Ge 0.75004 0.75002 0.00002 1.00000
  Ge2 Ge 0.24996 0.24998 0.99998 1.00000
获取直接链接