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Sr2CdH3

Alexandria ALEX

Alex-ID: agm006451644 · 空间群: C2/m (#12)

基础信息

化学式
Sr2CdH3
Alex-ID
agm006451644
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
240.50
ų
晶胞参数 a
7.0028
Å
晶胞参数 b
7.0028
Å
晶胞参数 c
9.6052
Å
α 角
67.17
°
β 角
67.17
°
γ 角
33.96
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2CdH3
Sr
4.00 · 33.3%
Cd
2.00 · 16.7%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0755
eV/atom
形成能
-0.4848
eV/atom
校正后总能量
-33.8608
eV
原始总能量
-33.8608
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
3.2259
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1671_spg12

分解产物

SrCd2 SrH2

计算时间

2024-02-27 14:46:47.161494

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: agm006451644).

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 agm006451644
data_agm006451644
_cell_length_a     7.00282
_cell_length_b     7.00282
_cell_length_c     9.60520
_cell_angle_alpha  67.16571
_cell_angle_beta   67.16571
_cell_angle_gamma  33.96141
_cell_volume       240.50125
_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
  Sr1 Sr 0.50369 0.50369 0.70096 1.00000
  Sr2 Sr 0.49631 0.49631 0.29904 1.00000
  Sr3 Sr 0.83572 0.83572 0.09188 1.00000
  Sr4 Sr 0.16428 0.16428 0.90812 1.00000
  Cd1 Cd 0.80063 0.80063 0.57398 1.00000
  Cd2 Cd 0.19937 0.19937 0.42602 1.00000
  H1 H 0.33747 0.33747 0.93833 1.00000
  H2 H 0.99937 0.99937 0.84590 1.00000
  H3 H 0.66086 0.66086 0.76741 1.00000
  H4 H 0.33914 0.33914 0.23259 1.00000
  H5 H 0.00063 0.00063 0.15410 1.00000
  H6 H 0.66253 0.66253 0.06167 1.00000
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