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Nb4B6H

Alexandria ALEX

Alex-ID: agm073033693 · 空间群: Amm2 (#38)

基础信息

化学式
Nb4B6H
Alex-ID
agm073033693
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
106.24
ų
晶胞参数 a
10.4817
Å
晶胞参数 b
10.4817
Å
晶胞参数 c
3.0984
Å
α 角
90.00
°
β 角
90.00
°
γ 角
161.81
°

组成

元素组成(原子分数)
组成信息
化学式
Nb4B6H
Nb
4.00 · 36.4%
B
6.00 · 54.5%
H
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0509
eV/atom
形成能
-0.6447
eV/atom
校正后总能量
-90.6754
eV
原始总能量
-90.6754
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
4.7440
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_898_spg38

分解产物

Nb3B4 BH9 Nb2B3

计算时间

2024-10-29 00:19:45

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: agm073033693).

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 agm073033693
data_agm073033693
_cell_length_a     10.48168
_cell_length_b     10.48168
_cell_length_c     3.09844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.81405
_cell_volume       106.24322
_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
  Nb1 Nb 0.56560 0.43440 0.00000 1.00000
  Nb2 Nb 0.30621 0.69379 0.00000 1.00000
  Nb3 Nb 0.69375 0.30625 0.50000 1.00000
  Nb4 Nb 0.43352 0.56648 0.50000 1.00000
  B1 B 0.97828 0.02172 0.00000 1.00000
  B2 B 0.88910 0.11090 0.00000 1.00000
  B3 B 0.15346 0.84654 0.00000 1.00000
  B4 B 0.84645 0.15355 0.50000 1.00000
  B5 B 0.11080 0.88920 0.50000 1.00000
  B6 B 0.02131 0.97869 0.50000 1.00000
  H1 H 0.75154 0.24846 0.00000 1.00000
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