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Ce2ZrP3

Alexandria ALEX

Alex-ID: agm017243967 · 空间群: C2/m (#12)

基础信息

化学式
Ce2ZrP3
Alex-ID
agm017243967
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
263.07
ų
晶胞参数 a
6.8555
Å
晶胞参数 b
6.8555
Å
晶胞参数 c
6.8589
Å
α 角
80.39
°
β 角
99.61
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2ZrP3
Ce
4.00 · 33.3%
Zr
2.00 · 16.7%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-1.4681
eV/atom
校正后总能量
-90.9087
eV
原始总能量
-90.9087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.2998
总磁矩
-0.0045
μB

其他信息

原型 ID

AB2C3_417_spg8

分解产物

CeZrP2 CeP

计算时间

2025-04-15 08:21:42

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: agm017243967).

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 agm017243967
data_agm017243967
_cell_length_a     6.85546
_cell_length_b     6.85546
_cell_length_c     6.85892
_cell_angle_alpha  80.39129
_cell_angle_beta   99.60871
_cell_angle_gamma  59.97493
_cell_volume       263.06976
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.83619 0.83619 0.00000 1.00000
  Ce4 Ce 0.16381 0.16381 0.00000 1.00000
  Zr1 Zr 0.66755 0.66755 0.50000 1.00000
  Zr2 Zr 0.33245 0.33245 0.50000 1.00000
  P1 P 0.73405 0.26595 0.73379 1.00000
  P2 P 0.26595 0.73405 0.26621 1.00000
  P3 P 0.07931 0.57717 0.73736 1.00000
  P4 P 0.42283 0.92069 0.73736 1.00000
  P5 P 0.57717 0.07931 0.26264 1.00000
  P6 P 0.92069 0.42283 0.26264 1.00000
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