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CePr2TmSb4

Alexandria ALEX

Alex-ID: agm004843535 · 空间群: P2/m (#10)

基础信息

化学式
CePr2TmSb4
Alex-ID
agm004843535
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
255.71
ų
晶胞参数 a
4.4903
Å
晶胞参数 b
7.7625
Å
晶胞参数 c
7.7800
Å
α 角
109.44
°
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
CePr2TmSb4
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
Tm
1.00 · 12.5%
Sb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
-1.1181
eV/atom
校正后总能量
-45.4079
eV
原始总能量
-45.4079
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
7.0721
总磁矩
0.6791
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

CePr2Sb3 TmSb

计算时间

2023-01-28 18:28:40.485034

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: agm004843535).

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 agm004843535
data_agm004843535
_cell_length_a     4.49026
_cell_length_b     7.76251
_cell_length_c     7.77998
_cell_angle_alpha  109.44341
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.71167
_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 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.25106 0.24132 1.00000
  Sb2 Sb 0.50000 0.74894 0.75868 1.00000
  Sb3 Sb 0.00000 0.25755 0.76186 1.00000
  Sb4 Sb 0.00000 0.74245 0.23814 1.00000
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