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Nd2BiH7

Alexandria ALEX

Alex-ID: agm006209124 · 空间群: C2/m (#12)

基础信息

化学式
Nd2BiH7
Alex-ID
agm006209124
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
136.81
ų
晶胞参数 a
4.8706
Å
晶胞参数 b
3.5208
Å
晶胞参数 c
11.2771
Å
α 角
98.04
°
β 角
77.75
°
γ 角
133.62
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2BiH7
H
7.00 · 70.0%
Nd
2.00 · 20.0%
Bi
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2922
eV/atom
形成能
-0.2378
eV/atom
校正后总能量
-38.4816
eV
原始总能量
-38.4816
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0401
eV
费米能级态密度
1.2270
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1011_spg123

分解产物

BiH2 NdH3 Bi

计算时间

2023-12-30 09:19:46

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: agm006209124).

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 agm006209124
data_agm006209124
_cell_length_a     4.87061
_cell_length_b     3.52081
_cell_length_c     11.27706
_cell_angle_alpha  98.03704
_cell_angle_beta   77.75434
_cell_angle_gamma  133.61711
_cell_volume       136.81259
_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
  H1 H 0.00773 0.77674 0.33861 1.00000
  H2 H 0.93869 0.93472 0.65508 1.00000
  H3 H 0.34958 0.43407 0.81506 1.00000
  H4 H 0.07600 0.27145 0.17903 1.00000
  H5 H 0.47280 0.85478 0.49683 1.00000
  H6 H 0.59701 0.27773 0.17857 1.00000
  H7 H 0.87063 0.44025 0.81458 1.00000
  Nd1 Nd 0.42548 0.94546 0.69332 1.00000
  Nd2 Nd 0.52110 0.76621 0.30029 1.00000
  Bi1 Bi 0.97337 0.35598 0.99680 1.00000
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