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CePm2NdP4

Alexandria ALEX

Alex-ID: agm014123723 · 空间群: I-4m2 (#119)

基础信息

化学式
CePm2NdP4
Alex-ID
agm014123723
元素数
4
位点数
8
空间群
I-4m2 (#119)
晶系
tetragonal
体积
199.06
ų
晶胞参数 a
7.1499
Å
晶胞参数 b
7.1499
Å
晶胞参数 c
7.1499
Å
α 角
131.79
°
β 角
131.79
°
γ 角
70.56
°

组成

元素组成(原子分数)
组成信息
化学式
CePm2NdP4
Ce
1.00 · 12.5%
Pm
2.00 · 25.0%
Nd
1.00 · 12.5%
P
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-1.5468
eV/atom
校正后总能量
-54.2217
eV
原始总能量
-54.2217
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
5.8364
总磁矩
0.4631
μB

其他信息

原型 ID

ABC2D4_39_spg82

分解产物

CeNd5P6 CePm3P4 CeNd2P3

计算时间

2025-01-03 07:51:35

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: agm014123723).

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 agm014123723
data_agm014123723
_cell_length_a     7.14989
_cell_length_b     7.14989
_cell_length_c     7.14989
_cell_angle_alpha  131.79360
_cell_angle_beta   131.79360
_cell_angle_gamma  70.55521
_cell_volume       199.05561
_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 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25086 0.25086 0.00000 1.00000
  P2 P 0.74914 0.74914 0.00000 1.00000
  P3 P 0.99567 0.49567 0.50000 1.00000
  P4 P 0.50433 0.00433 0.50000 1.00000
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