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Ce3HoSn3

Alexandria ALEX

Alex-ID: agm003544693 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3HoSn3
Alex-ID
agm003544693
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
420.39
ų
晶胞参数 a
7.4209
Å
晶胞参数 b
7.4209
Å
晶胞参数 c
8.6484
Å
α 角
90.77
°
β 角
90.77
°
γ 角
118.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3HoSn3
Ce
6.00 · 42.9%
Ho
2.00 · 14.3%
Sn
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2676
eV/atom
形成能
-0.3690
eV/atom
校正后总能量
-73.9427
eV
原始总能量
-73.9426
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
40.8451
总磁矩
6.5093
μB

其他信息

原型 ID

AB3C3_416_spg12

分解产物

Ce3Sn Ce2Ho3Sn4 Ce5Sn4

计算时间

2022-04-04 15:14:05.902443

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: agm003544693).

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 agm003544693
data_agm003544693
_cell_length_a     7.42090
_cell_length_b     7.42090
_cell_length_c     8.64841
_cell_angle_alpha  90.76915
_cell_angle_beta   90.76915
_cell_angle_gamma  117.99555
_cell_volume       420.39226
_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 0.65671 0.65671 0.43570 1.00000
  Ce2 Ce 0.19413 0.80587 0.50000 1.00000
  Ce3 Ce 0.80587 0.19413 0.50000 1.00000
  Ce4 Ce 0.20783 0.79217 0.00000 1.00000
  Ce5 Ce 0.79217 0.20783 0.00000 1.00000
  Ce6 Ce 0.34329 0.34329 0.56430 1.00000
  Ho1 Ho 0.70260 0.70260 0.04399 1.00000
  Ho2 Ho 0.29740 0.29740 0.95601 1.00000
  Sn1 Sn 0.02797 0.02797 0.25387 1.00000
  Sn2 Sn 0.79479 0.50856 0.74767 1.00000
  Sn3 Sn 0.50856 0.79479 0.74767 1.00000
  Sn4 Sn 0.20521 0.49144 0.25233 1.00000
  Sn5 Sn 0.49144 0.20521 0.25233 1.00000
  Sn6 Sn 0.97203 0.97203 0.74613 1.00000
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