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Ce2GaNi7P3

Alexandria ALEX

Alex-ID: agm020095495 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Ce2GaNi7P3
Alex-ID
agm020095495
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
186.40
ų
晶胞参数 a
12.4724
Å
晶胞参数 b
12.4724
Å
晶胞参数 c
12.4724
Å
α 角
161.94
°
β 角
161.94
°
γ 角
25.65
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2GaNi7P3
Ce
2.00 · 15.4%
Ga
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-0.7986
eV/atom
校正后总能量
-81.9963
eV
原始总能量
-81.9963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
11.9645
总磁矩
0.5986
μB

其他信息

原型 ID

AB2C3D7_53_spg22

分解产物

Ce7Ni17P12 Ce8Ni18P11 GaNi2 GaNi5P

计算时间

2025-03-02 03:24:21

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: agm020095495).

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 agm020095495
data_agm020095495
_cell_length_a     12.47244
_cell_length_b     12.47244
_cell_length_c     12.47244
_cell_angle_alpha  161.94077
_cell_angle_beta   161.94077
_cell_angle_gamma  25.64762
_cell_volume       186.39711
_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
  Ce1 Ce 0.33923 0.33923 0.00000 1.00000
  Ce2 Ce 0.66077 0.66077 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.06576 0.56576 0.50000 1.00000
  Ni2 Ni 0.56514 0.06514 0.50000 1.00000
  Ni3 Ni 0.93486 0.43486 0.50000 1.00000
  Ni4 Ni 0.43424 0.93424 0.50000 1.00000
  Ni5 Ni 0.20657 0.20657 0.00000 1.00000
  Ni6 Ni 0.79343 0.79343 0.00000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.11172 0.11172 0.00000 1.00000
  P2 P 0.88828 0.88828 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
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