导航

HEAS Data Platform · 材料科学计算数据库

HfMg(CuH4)2

Alexandria ALEX

Alex-ID: agm007171920 · 空间群: C2/m (#12)

基础信息

化学式
HfMg(CuH4)2
Alex-ID
agm007171920
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
104.83
ų
晶胞参数 a
4.7695
Å
晶胞参数 b
4.9542
Å
晶胞参数 c
4.9550
Å
α 角
70.05
°
β 角
75.53
°
γ 角
75.59
°

组成

元素组成(原子分数)
组成信息
化学式
HfMg(CuH4)2
Hf
1.00 · 8.3%
Mg
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2140
eV/atom
形成能
-0.0556
eV/atom
校正后总能量
-46.4529
eV
原始总能量
-46.4529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0541
eV
费米能级态密度
1.0518
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_210_spg2

分解产物

HfMgH6 Cu CuH4

计算时间

2024-01-28 15:15:49.874487

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: agm007171920).

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 agm007171920
data_agm007171920
_cell_length_a     4.76949
_cell_length_b     4.95415
_cell_length_c     4.95503
_cell_angle_alpha  70.05076
_cell_angle_beta   75.53149
_cell_angle_gamma  75.58543
_cell_volume       104.82792
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.36141 0.18732 0.18694 1.00000
  Cu2 Cu 0.63859 0.81268 0.81306 1.00000
  H1 H 0.16431 0.38932 0.39034 1.00000
  H2 H 0.23059 0.87507 0.31843 1.00000
  H3 H 0.83569 0.61068 0.60966 1.00000
  H4 H 0.67280 0.22732 0.22880 1.00000
  H5 H 0.32720 0.77268 0.77120 1.00000
  H6 H 0.77027 0.68052 0.12458 1.00000
  H7 H 0.22973 0.31948 0.87542 1.00000
  H8 H 0.76941 0.12493 0.68157 1.00000
获取直接链接