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Ce2ErThP4

Alexandria ALEX

Alex-ID: agm044890058 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ce2ErThP4
Alex-ID
agm044890058
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
384.22
ų
晶胞参数 a
8.1594
Å
晶胞参数 b
8.1594
Å
晶胞参数 c
8.1594
Å
α 角
120.00
°
β 角
119.96
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2ErThP4
Ce
4.00 · 25.0%
Er
2.00 · 12.5%
Th
2.00 · 12.5%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-1.5434
eV/atom
校正后总能量
-115.6798
eV
原始总能量
-115.6798
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
20.1258
总磁矩
2.2497
μB

其他信息

原型 ID

ABC2D4_972_spg15

分解产物

Ce2ThP3 Er5ThP6 Ce3ThP4

计算时间

2025-02-22 00:01:14

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: agm044890058).

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 agm044890058
data_agm044890058
_cell_length_a     8.15938
_cell_length_b     8.15938
_cell_length_c     8.15938
_cell_angle_alpha  120.00180
_cell_angle_beta   119.96110
_cell_angle_gamma  90.03213
_cell_volume       384.21789
_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 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.24879 0.24395 0.49516 1.00000
  P2 P 0.24879 0.75363 0.00484 1.00000
  P3 P 0.75121 0.24637 0.99516 1.00000
  P4 P 0.75121 0.75605 0.50484 1.00000
  P5 P 0.24469 0.24723 0.99746 1.00000
  P6 P 0.74977 0.24723 0.50254 1.00000
  P7 P 0.25023 0.75277 0.49746 1.00000
  P8 P 0.75531 0.75277 0.00254 1.00000
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