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NdGaH6

Alexandria ALEX

Alex-ID: agm079323948 · 空间群: P3m1 (#156)

基础信息

化学式
NdGaH6
Alex-ID
agm079323948
元素数
3
位点数
8
空间群
P3m1 (#156)
晶系
trigonal
体积
81.40
ų
晶胞参数 a
3.9997
Å
晶胞参数 b
4.8453
Å
晶胞参数 c
4.8458
Å
α 角
119.91
°
β 角
90.01
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
NdGaH6
Nd
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0969
eV/atom
形成能
-0.2384
eV/atom
校正后总能量
-29.1470
eV
原始总能量
-29.1470
eV

电子结构

间接带隙
1.1536
eV
直接带隙
1.6533
eV
费米能级态密度
-0.0022
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_5_spg149

分解产物

GaH6 NdH3 Ga

计算时间

2025-05-27 02:02:53

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: agm079323948).

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 agm079323948
data_agm079323948
_cell_length_a     3.99973
_cell_length_b     4.84534
_cell_length_c     4.84579
_cell_angle_alpha  119.91240
_cell_angle_beta   90.00658
_cell_angle_gamma  90.02404
_cell_volume       81.40155
_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
  Nd1 Nd 0.04497 0.76052 0.86447 1.00000
  Ga1 Ga 0.34657 0.42697 0.19813 1.00000
  H1 H 0.54770 0.60563 0.55754 1.00000
  H2 H 0.07152 0.75954 0.36476 1.00000
  H3 H 0.54776 0.60846 0.01981 1.00000
  H4 H 0.07167 0.26168 0.86509 1.00000
  H5 H 0.54802 0.06784 0.01693 1.00000
  H6 H 0.07179 0.25935 0.36323 1.00000
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