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PmGa(NiH4)2

Alexandria ALEX

Alex-ID: agm007193271 · 空间群: P1 (#1)

基础信息

化学式
PmGa(NiH4)2
Alex-ID
agm007193271
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
110.48
ų
晶胞参数 a
4.4838
Å
晶胞参数 b
4.5590
Å
晶胞参数 c
6.7110
Å
α 角
69.53
°
β 角
87.09
°
γ 角
60.39
°

组成

元素组成(原子分数)
组成信息
化学式
PmGa(NiH4)2
Pm
1.00 · 8.3%
Ga
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
0.0969
eV/atom
形成能
-0.2708
eV/atom
校正后总能量
-48.5150
eV
原始总能量
-48.5150
eV

电子结构

间接带隙
0.5562
eV
直接带隙
1.0419
eV
费米能级态密度
-0.0406
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1237_spg1

分解产物

PmH3 Pm(NiH3)2 Ga3Ni2 H2

计算时间

2025-05-29 08:55:18

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: agm007193271).

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 agm007193271
data_agm007193271
_cell_length_a     4.48376
_cell_length_b     4.55899
_cell_length_c     6.71105
_cell_angle_alpha  69.52713
_cell_angle_beta   87.08954
_cell_angle_gamma  60.39170
_cell_volume       110.47576
_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
  Pm1 Pm 0.49942 0.33462 0.58289 1.00000
  Ga1 Ga 0.78892 0.18017 0.12232 1.00000
  Ni1 Ni 0.88700 0.54474 0.80211 1.00000
  Ni2 Ni 0.15548 0.43238 0.16485 1.00000
  H1 H 0.98922 0.79465 0.62007 1.00000
  H2 H 0.49366 0.77204 0.71288 1.00000
  H3 H 0.92304 0.31766 0.32889 1.00000
  H4 H 0.25452 0.31636 0.94804 1.00000
  H5 H 0.82779 0.76406 0.95338 1.00000
  H6 H 0.02903 0.23319 0.71509 1.00000
  H7 H 0.15276 0.72689 0.24194 1.00000
  H8 H 0.49917 0.08323 0.30753 1.00000
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