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ZrCuH4

Alexandria ALEX

Alex-ID: agm078536744 · 空间群: C222_1 (#20)

基础信息

化学式
ZrCuH4
Alex-ID
agm078536744
元素数
3
位点数
12
空间群
C222_1 (#20)
晶系
orthorhombic
体积
97.87
ų
晶胞参数 a
4.2636
Å
晶胞参数 b
4.4416
Å
晶胞参数 c
5.5898
Å
α 角
90.00
°
β 角
112.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCuH4
Zr
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1422
eV/atom
形成能
-0.1984
eV/atom
校正后总能量
-53.7154
eV
原始总能量
-53.7154
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
1.9298
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_206_spg11

分解产物

Zr4H15 CuH4 Cu

计算时间

2025-05-26 22:14:49

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: agm078536744).

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 agm078536744
data_agm078536744
_cell_length_a     4.26363
_cell_length_b     4.44158
_cell_length_c     5.58976
_cell_angle_alpha  90.00000
_cell_angle_beta   112.39737
_cell_angle_gamma  90.00000
_cell_volume       97.86925
_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 0.63332 0.51958 0.76636 1.00000
  Zr2 Zr 0.36668 0.01958 0.23364 1.00000
  Cu1 Cu 0.08868 0.01978 0.67452 1.00000
  Cu2 Cu 0.91132 0.51978 0.32548 1.00000
  H1 H 0.90966 0.26623 0.09460 1.00000
  H2 H 0.09034 0.76623 0.90540 1.00000
  H3 H 0.69974 0.76925 0.49965 1.00000
  H4 H 0.30026 0.26925 0.50035 1.00000
  H5 H 0.23298 0.76927 0.49975 1.00000
  H6 H 0.76702 0.26927 0.50025 1.00000
  H7 H 0.31423 0.27540 0.90566 1.00000
  H8 H 0.68577 0.77540 0.09434 1.00000
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