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Hf(Cr2H5)2

Alexandria ALEX

Alex-ID: agm006492017 · 空间群: I4/m (#87)

基础信息

化学式
Hf(Cr2H5)2
Alex-ID
agm006492017
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
95.12
ų
晶胞参数 a
5.1928
Å
晶胞参数 b
5.1928
Å
晶胞参数 c
5.1928
Å
α 角
99.54
°
β 角
99.54
°
γ 角
131.95
°

组成

元素组成(原子分数)
组成信息
化学式
Hf(Cr2H5)2
Hf
1.00 · 6.7%
Cr
4.00 · 26.7%
H
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-0.1377
eV/atom
校正后总能量
-82.9099
eV
原始总能量
-82.9099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
8.8268
总磁矩
4.4400
μB

其他信息

原型 ID

AB4C10_73_spg87

分解产物

Hf4H15 CrH H2

计算时间

2024-02-26 10:33:54

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: agm006492017).

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 agm006492017
data_agm006492017
_cell_length_a     5.19283
_cell_length_b     5.19283
_cell_length_c     5.19283
_cell_angle_alpha  99.54104
_cell_angle_beta   99.54104
_cell_angle_gamma  131.95078
_cell_volume       95.11900
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.19459 0.59665 0.79123 1.00000
  Cr2 Cr 0.40335 0.19459 0.59794 1.00000
  Cr3 Cr 0.59665 0.80541 0.40206 1.00000
  Cr4 Cr 0.80541 0.40335 0.20877 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.48542 0.37870 0.32559 1.00000
  H3 H 0.62130 0.94688 0.10672 1.00000
  H4 H 0.84016 0.51458 0.89328 1.00000
  H5 H 0.05312 0.15984 0.67441 1.00000
  H6 H 0.51458 0.62130 0.67441 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.94688 0.84016 0.32559 1.00000
  H9 H 0.15984 0.48542 0.10672 1.00000
  H10 H 0.37870 0.05312 0.89328 1.00000
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