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CeNdSb

Alexandria ALEX

Alex-ID: agm005665396 · 空间群: P4/nmm (#129)

基础信息

化学式
CeNdSb
Alex-ID
agm005665396
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
177.29
ų
晶胞参数 a
4.4286
Å
晶胞参数 b
4.4286
Å
晶胞参数 c
9.0397
Å
α 角
90.01
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeNdSb
Ce
2.00 · 33.3%
Nd
2.00 · 33.3%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0501
eV/atom
形成能
-0.8209
eV/atom
校正后总能量
-34.5829
eV
原始总能量
-34.5829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
12.7954
总磁矩
1.2249
μB

其他信息

原型 ID

ABC_9911_spg59

分解产物

CeNdSb

计算时间

2023-06-18 08:49:11.387956

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: agm005665396).

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 agm005665396
data_agm005665396
_cell_length_a     4.42861
_cell_length_b     4.42861
_cell_length_c     9.03966
_cell_angle_alpha  90.01263
_cell_angle_beta   89.98736
_cell_angle_gamma  89.99990
_cell_volume       177.29134
_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 0.74988 0.74988 0.00000 1.00000
  Ce2 Ce 0.25012 0.25012 0.00000 1.00000
  Nd1 Nd 0.25032 0.74968 0.63811 1.00000
  Nd2 Nd 0.74968 0.25032 0.36189 1.00000
  Sb1 Sb 0.75037 0.24963 0.72405 1.00000
  Sb2 Sb 0.24963 0.75037 0.27595 1.00000
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