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Zr5Sn5H2

Alexandria ALEX

Alex-ID: agm006367104 · 空间群: C2/m (#12)

基础信息

化学式
Zr5Sn5H2
Alex-ID
agm006367104
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
240.37
ų
晶胞参数 a
5.5912
Å
晶胞参数 b
5.5912
Å
晶胞参数 c
11.9914
Å
α 角
76.02
°
β 角
76.02
°
γ 角
41.59
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Sn5H2
Zr
5.00 · 41.7%
Sn
5.00 · 41.7%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2039
eV/atom
形成能
-0.3462
eV/atom
校正后总能量
-73.3883
eV
原始总能量
-73.3883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0218
eV
费米能级态密度
6.2209
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_0_spg12

分解产物

ZrSn2 Zr5Sn4 ZrH2

计算时间

2024-02-24 08:06:57

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: agm006367104).

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 agm006367104
data_agm006367104
_cell_length_a     5.59124
_cell_length_b     5.59124
_cell_length_c     11.99138
_cell_angle_alpha  76.02306
_cell_angle_beta   76.02306
_cell_angle_gamma  41.58595
_cell_volume       240.37268
_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
  Zr1 Zr 0.13089 0.13089 0.11753 1.00000
  Zr2 Zr 0.57487 0.57487 0.69668 1.00000
  Zr3 Zr 0.42513 0.42513 0.30332 1.00000
  Zr4 Zr 0.86911 0.86911 0.88247 1.00000
  Zr5 Zr 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.70867 0.70867 0.41559 1.00000
  Sn3 Sn 0.81729 0.81729 0.15920 1.00000
  Sn4 Sn 0.18271 0.18271 0.84080 1.00000
  Sn5 Sn 0.29133 0.29133 0.58441 1.00000
  H1 H 0.97911 0.97911 0.69183 1.00000
  H2 H 0.02089 0.02089 0.30817 1.00000
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