导航

HEAS Data Platform · 材料科学计算数据库

CaAlH4

Alexandria ALEX

Alex-ID: agm097604682 · 空间群: C2/m (#12)

基础信息

化学式
CaAlH4
Alex-ID
agm097604682
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
120.29
ų
晶胞参数 a
4.7388
Å
晶胞参数 b
4.2419
Å
晶胞参数 c
6.4433
Å
α 角
86.59
°
β 角
111.47
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
CaAlH4
Ca
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
-0.3573
eV/atom
校正后总能量
-41.7008
eV
原始总能量
-41.7008
eV

电子结构

间接带隙
0.4524
eV
直接带隙
0.9894
eV
费米能级态密度
0.0279
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1326_spg12

分解产物

Ca2AlH7 CaAlH5 Al

计算时间

2025-04-28 16:36:26

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: agm097604682).

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 agm097604682
data_agm097604682
_cell_length_a     4.73884
_cell_length_b     4.24189
_cell_length_c     6.44332
_cell_angle_alpha  86.58809
_cell_angle_beta   111.46777
_cell_angle_gamma  89.94845
_cell_volume       120.28612
_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 0.91583 0.81184 0.08098 1.00000
  Ca2 Ca 0.58416 0.18815 0.41901 1.00000
  Al1 Al 0.17438 0.73845 0.59982 1.00000
  Al2 Al 0.32561 0.26157 0.90019 1.00000
  H1 H 0.99946 0.00036 0.75037 1.00000
  H2 H 0.08223 0.09746 0.41588 1.00000
  H3 H 0.50050 0.99968 0.74963 1.00000
  H4 H 0.41773 0.90252 0.08410 1.00000
  H5 H 0.68145 0.34404 0.08934 1.00000
  H6 H 0.16031 0.34460 0.09048 1.00000
  H7 H 0.33976 0.65542 0.40957 1.00000
  H8 H 0.81858 0.65591 0.41063 1.00000
获取直接链接