导航

HEAS Data Platform · 材料科学计算数据库

CaPr(NiH4)2

Alexandria ALEX

Alex-ID: agm004882897 · 空间群: R-3m (#166)

基础信息

化学式
CaPr(NiH4)2
Alex-ID
agm004882897
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
115.88
ų
晶胞参数 a
4.6228
Å
晶胞参数 b
4.6228
Å
晶胞参数 c
6.8064
Å
α 角
70.15
°
β 角
70.15
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaPr(NiH4)2
Ca
1.00 · 8.3%
Pr
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2305
eV/atom
形成能
-0.2948
eV/atom
校正后总能量
-47.8088
eV
原始总能量
-47.8088
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
4.5990
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

Ca4(NiH4)3 CaH10 PrH3 Pr(NiH3)2

计算时间

2023-01-01 22:27:05.286955

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: agm004882897).

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 agm004882897
data_agm004882897
_cell_length_a     4.62280
_cell_length_b     4.62280
_cell_length_c     6.80641
_cell_angle_alpha  70.14800
_cell_angle_beta   70.14800
_cell_angle_gamma  60.00000
_cell_volume       115.87878
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.23580 0.23580 0.29260 1.00000
  Ni2 Ni 0.76420 0.76420 0.70740 1.00000
  H1 H 0.15051 0.15051 0.54847 1.00000
  H2 H 0.44890 0.44889 0.17584 1.00000
  H3 H 0.84949 0.84949 0.45153 1.00000
  H4 H 0.92638 0.44890 0.17584 1.00000
  H5 H 0.07362 0.55110 0.82416 1.00000
  H6 H 0.44889 0.92638 0.17584 1.00000
  H7 H 0.55111 0.07362 0.82416 1.00000
  H8 H 0.55110 0.55111 0.82416 1.00000
获取直接链接