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Na2PmGaH8

Alexandria ALEX

Alex-ID: agm007259986 · 空间群: P1 (#1)

基础信息

化学式
Na2PmGaH8
Alex-ID
agm007259986
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
140.98
ų
晶胞参数 a
3.8228
Å
晶胞参数 b
6.5044
Å
晶胞参数 c
6.5644
Å
α 角
114.44
°
β 角
108.19
°
γ 角
79.93
°

组成

元素组成(原子分数)
组成信息
化学式
Na2PmGaH8
Na
2.00 · 16.7%
Pm
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0809
eV/atom
形成能
-0.2843
eV/atom
校正后总能量
-39.7479
eV
原始总能量
-39.7479
eV

电子结构

间接带隙
2.5572
eV
直接带隙
3.0933
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1350_spg5

分解产物

NaH PmH3 NaGaH4

计算时间

2024-02-09 07:39:14

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: agm007259986).

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 agm007259986
data_agm007259986
_cell_length_a     3.82281
_cell_length_b     6.50436
_cell_length_c     6.56441
_cell_angle_alpha  114.43555
_cell_angle_beta   108.18827
_cell_angle_gamma  79.93436
_cell_volume       140.98169
_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
  Na1 Na 0.47526 0.53831 0.05970 1.00000
  Na2 Na 0.66403 0.46303 0.60560 1.00000
  Pm1 Pm 0.05621 0.95487 0.64383 1.00000
  Ga1 Ga 0.92840 0.05155 0.13363 1.00000
  H1 H 0.66685 0.96953 0.86119 1.00000
  H2 H 0.90060 0.86064 0.22459 1.00000
  H3 H 0.19768 0.65994 0.74385 1.00000
  H4 H 0.29805 0.02741 0.06232 1.00000
  H5 H 0.00342 0.31944 0.88084 1.00000
  H6 H 0.82099 0.30303 0.27893 1.00000
  H7 H 0.53436 0.73487 0.45480 1.00000
  H8 H 0.45416 0.11744 0.55072 1.00000
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