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CuSnH3

Alexandria ALEX

Alex-ID: agm007191606 · 空间群: P1 (#1)

基础信息

化学式
CuSnH3
Alex-ID
agm007191606
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
132.87
ų
晶胞参数 a
6.3828
Å
晶胞参数 b
4.7419
Å
晶胞参数 c
4.6998
Å
α 角
96.73
°
β 角
100.53
°
γ 角
105.25
°

组成

元素组成(原子分数)
组成信息
化学式
CuSnH3
Cu
2.00 · 20.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2304
eV/atom
形成能
0.2022
eV/atom
校正后总能量
-33.7422
eV
原始总能量
-33.7422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1388
eV
费米能级态密度
0.5680
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_316_spg2

分解产物

SnH2 Cu CuH4

计算时间

2024-10-21 20:53:00.109516

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: agm007191606).

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 agm007191606
data_agm007191606
_cell_length_a     6.38276
_cell_length_b     4.74192
_cell_length_c     4.69980
_cell_angle_alpha  96.72848
_cell_angle_beta   100.52836
_cell_angle_gamma  105.24873
_cell_volume       132.86572
_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
  Cu1 Cu 0.99112 0.83202 0.41310 1.00000
  Cu2 Cu 0.06449 0.90224 0.93841 1.00000
  Sn1 Sn 0.48284 0.43823 0.87729 1.00000
  Sn2 Sn 0.54109 0.95043 0.38768 1.00000
  H1 H 0.65371 0.27813 0.16947 1.00000
  H2 H 0.89943 0.98909 0.14867 1.00000
  H3 H 0.24648 0.24297 0.03823 1.00000
  H4 H 0.11355 0.68526 0.67233 1.00000
  H5 H 0.88551 0.98135 0.66596 1.00000
  H6 H 0.12675 0.70320 0.18783 1.00000
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