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Ba4SrH10

Alexandria ALEX

Alex-ID: agm006484752 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba4SrH10
Alex-ID
agm006484752
元素数
3
位点数
15
空间群
I4/mmm (#139)
晶系
tetragonal
体积
301.04
ų
晶胞参数 a
15.9378
Å
晶胞参数 b
15.9378
Å
晶胞参数 c
15.9378
Å
α 角
164.17
°
β 角
164.17
°
γ 角
22.45
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4SrH10
Ba
4.00 · 26.7%
Sr
1.00 · 6.7%
H
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0360
eV/atom
形成能
-0.5604
eV/atom
校正后总能量
-50.1834
eV
原始总能量
-50.1834
eV

电子结构

间接带隙
1.0273
eV
直接带隙
1.4670
eV
费米能级态密度
-0.0020
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_2_spg69

分解产物

SrH2 BaH2

计算时间

2024-03-03 17:31:50.448921

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: agm006484752).

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 agm006484752
data_agm006484752
_cell_length_a     15.93776
_cell_length_b     15.93776
_cell_length_c     15.93776
_cell_angle_alpha  164.17399
_cell_angle_beta   164.17399
_cell_angle_gamma  22.45368
_cell_volume       301.04043
_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
  Ba1 Ba 0.40359 0.40359 0.00000 1.00000
  Ba2 Ba 0.80117 0.80117 0.00000 1.00000
  Ba3 Ba 0.19883 0.19883 0.00000 1.00000
  Ba4 Ba 0.59641 0.59641 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64762 0.14762 0.50000 1.00000
  H2 H 0.04548 0.54548 0.50000 1.00000
  H3 H 0.45452 0.95452 0.50000 1.00000
  H4 H 0.85238 0.35238 0.50000 1.00000
  H5 H 0.25000 0.75000 0.50000 1.00000
  H6 H 0.54548 0.04548 0.50000 1.00000
  H7 H 0.95452 0.45452 0.50000 1.00000
  H8 H 0.35238 0.85238 0.50000 1.00000
  H9 H 0.75000 0.25000 0.50000 1.00000
  H10 H 0.14762 0.64762 0.50000 1.00000
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