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NbH7C2

Alexandria ALEX

Alex-ID: agm006201340 · 空间群: P1 (#1)

基础信息

化学式
NbH7C2
Alex-ID
agm006201340
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
99.29
ų
晶胞参数 a
7.6501
Å
晶胞参数 b
6.7846
Å
晶胞参数 c
5.5986
Å
α 角
152.33
°
β 角
47.45
°
γ 角
127.91
°

组成

元素组成(原子分数)
组成信息
化学式
NbH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Nb
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.5684
eV/atom
形成能
0.1720
eV/atom
校正后总能量
-49.4756
eV
原始总能量
-49.4756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
1.7503
总磁矩
3.1540
μB

其他信息

原型 ID

AB2C7_963_spg1

分解产物

Nb2HC NbH2 H4C

计算时间

2023-10-26 12:54:17

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: agm006201340).

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 agm006201340
data_agm006201340
_cell_length_a     7.65011
_cell_length_b     6.78465
_cell_length_c     5.59863
_cell_angle_alpha  152.33462
_cell_angle_beta   47.44846
_cell_angle_gamma  127.90873
_cell_volume       99.29119
_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 0.20587 0.75992 0.92802 1.00000
  H2 H 0.64227 0.82117 0.94924 1.00000
  H3 H 0.50142 0.44190 0.86690 1.00000
  H4 H 0.15494 0.14483 0.18286 1.00000
  H5 H 0.68389 0.87153 0.28319 1.00000
  H6 H 0.38677 0.20952 0.25268 1.00000
  H7 H 0.81840 0.43647 0.54844 1.00000
  C1 C 0.19482 0.12061 0.31395 1.00000
  C2 C 0.66259 0.64490 0.91191 1.00000
  Nb1 Nb 0.98141 0.60653 0.23097 1.00000
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