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Ca2Hf5Sb3H2

Alexandria ALEX

Alex-ID: agm006397221 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2Hf5Sb3H2
Alex-ID
agm006397221
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
246.74
ų
晶胞参数 a
12.9489
Å
晶胞参数 b
12.9489
Å
晶胞参数 c
12.9489
Å
α 角
160.29
°
β 角
160.29
°
γ 角
28.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Hf5Sb3H2
Ca
2.00 · 16.7%
Hf
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-0.5717
eV/atom
校正后总能量
-79.4783
eV
原始总能量
-79.4783
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
6.6096
总磁矩
0.0004
μB

其他信息

原型 ID

A2B2C3D5_0_spg139

分解产物

Hf4H7 Ca16Sb11 Hf5Sb3H Hf3Sb

计算时间

2024-02-26 18:54:54

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: agm006397221).

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 agm006397221
data_agm006397221
_cell_length_a     12.94893
_cell_length_b     12.94893
_cell_length_c     12.94893
_cell_angle_alpha  160.29448
_cell_angle_beta   160.29448
_cell_angle_gamma  28.00873
_cell_volume       246.74200
_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
  Ca1 Ca 0.69994 0.69994 0.00000 1.00000
  Ca2 Ca 0.30006 0.30006 0.00000 1.00000
  Hf1 Hf 0.58504 0.08504 0.50000 1.00000
  Hf2 Hf 0.41496 0.91496 0.50000 1.00000
  Hf3 Hf 0.08504 0.58504 0.50000 1.00000
  Hf4 Hf 0.91496 0.41496 0.50000 1.00000
  Hf5 Hf 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.16968 0.16968 0.00000 1.00000
  Sb2 Sb 0.83032 0.83032 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41444 0.41444 0.00000 1.00000
  H2 H 0.58556 0.58556 0.00000 1.00000
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