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Ce2ThFePb

Alexandria ALEX

Alex-ID: agm005014221 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce2ThFePb
Alex-ID
agm005014221
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
136.81
ų
晶胞参数 a
5.3403
Å
晶胞参数 b
5.0615
Å
晶胞参数 c
5.0615
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2ThFePb
Ce
2.00 · 40.0%
Th
1.00 · 20.0%
Fe
1.00 · 20.0%
Pb
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0249
eV/atom
形成能
-0.2584
eV/atom
校正后总能量
-32.7534
eV
原始总能量
-32.7534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
10.9667
总磁矩
1.2182
μB

其他信息

原型 ID

ABCD2_1158_spg25

分解产物

Th2Fe7 Th7Fe3 Ce3FePb Th5Pb4

计算时间

2022-07-04 05:33:55.883115

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: agm005014221).

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 agm005014221
data_agm005014221
_cell_length_a     5.34028
_cell_length_b     5.06148
_cell_length_c     5.06148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.81034
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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