导航

HEAS Data Platform · 材料科学计算数据库

LiSn(H3Ir)2

Alexandria ALEX

Alex-ID: agm004946212 · 空间群: C2/c (#15)

基础信息

化学式
LiSn(H3Ir)2
Alex-ID
agm004946212
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
194.49
ų
晶胞参数 a
6.5394
Å
晶胞参数 b
6.5394
Å
晶胞参数 c
4.8082
Å
α 角
97.75
°
β 角
97.75
°
γ 角
104.18
°

组成

元素组成(原子分数)
组成信息
化学式
LiSn(H3Ir)2
Li
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1532
eV/atom
形成能
-0.1076
eV/atom
校正后总能量
-88.3070
eV
原始总能量
-88.3070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6285
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1037_spg15

分解产物

Li2H7Ir SnH2Ir Ir H2

计算时间

2022-07-23 13:02:00.509029

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: agm004946212).

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 agm004946212
data_agm004946212
_cell_length_a     6.53944
_cell_length_b     6.53944
_cell_length_c     4.80821
_cell_angle_alpha  97.75138
_cell_angle_beta   97.75138
_cell_angle_gamma  104.18343
_cell_volume       194.48895
_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
  Li1 Li 0.66710 0.33290 0.25000 1.00000
  Li2 Li 0.33290 0.66710 0.75000 1.00000
  Sn1 Sn 0.11601 0.88399 0.25000 1.00000
  Sn2 Sn 0.88399 0.11601 0.75000 1.00000
  H1 H 0.97665 0.43064 0.12376 1.00000
  H2 H 0.56936 0.02335 0.37624 1.00000
  H3 H 0.02335 0.56936 0.87624 1.00000
  H4 H 0.43064 0.97665 0.62376 1.00000
  H5 H 0.28385 0.27578 0.15641 1.00000
  H6 H 0.72422 0.71615 0.34359 1.00000
  H7 H 0.71615 0.72422 0.84359 1.00000
  H8 H 0.27578 0.28385 0.65641 1.00000
  H9 H 0.27714 0.52685 0.36506 1.00000
  H10 H 0.47315 0.72286 0.13494 1.00000
  H11 H 0.72286 0.47315 0.63494 1.00000
  H12 H 0.52685 0.27714 0.86506 1.00000
  Ir1 Ir 0.31523 0.08482 0.85487 1.00000
  Ir2 Ir 0.91518 0.68477 0.64513 1.00000
  Ir3 Ir 0.68477 0.91518 0.14513 1.00000
  Ir4 Ir 0.08482 0.31523 0.35487 1.00000
获取直接链接