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Ce3Sn3H2

Alexandria ALEX

Alex-ID: agm006417062 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ce3Sn3H2
Alex-ID
agm006417062
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
350.03
ų
晶胞参数 a
5.9987
Å
晶胞参数 b
5.9987
Å
晶胞参数 c
14.7925
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.89
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Sn3H2
Ce
6.00 · 37.5%
Sn
6.00 · 37.5%
H
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0993
eV/atom
形成能
-0.5392
eV/atom
校正后总能量
-81.2071
eV
原始总能量
-81.2071
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
36.4175
总磁矩
6.0782
μB

其他信息

原型 ID

A2B3C3_121_spg63

分解产物

Ce2SnH2 CeSn2

计算时间

2024-02-27 07:26:54

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: agm006417062).

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 agm006417062
data_agm006417062
_cell_length_a     5.99875
_cell_length_b     5.99875
_cell_length_c     14.79246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.88528
_cell_volume       350.02813
_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 0.86240 0.13760 0.45499 1.00000
  Ce2 Ce 0.13760 0.86240 0.95499 1.00000
  Ce3 Ce 0.86240 0.13760 0.04501 1.00000
  Ce4 Ce 0.13760 0.86240 0.54501 1.00000
  Ce5 Ce 0.24057 0.75943 0.25000 1.00000
  Ce6 Ce 0.75943 0.24057 0.75000 1.00000
  Sn1 Sn 0.57647 0.42353 0.37646 1.00000
  Sn2 Sn 0.42353 0.57647 0.87646 1.00000
  Sn3 Sn 0.57647 0.42353 0.12354 1.00000
  Sn4 Sn 0.42353 0.57647 0.62354 1.00000
  Sn5 Sn 0.96099 0.03901 0.25000 1.00000
  Sn6 Sn 0.03901 0.96099 0.75000 1.00000
  H1 H 0.72241 0.27759 0.91966 1.00000
  H2 H 0.27759 0.72241 0.41966 1.00000
  H3 H 0.72241 0.27759 0.58034 1.00000
  H4 H 0.27759 0.72241 0.08034 1.00000
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