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NbCuH4

Alexandria ALEX

Alex-ID: agm007359866 · 空间群: P2_1/m (#11)

基础信息

化学式
NbCuH4
Alex-ID
agm007359866
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
91.97
ų
晶胞参数 a
5.1373
Å
晶胞参数 b
2.9358
Å
晶胞参数 c
6.1691
Å
α 角
90.00
°
β 角
81.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbCuH4
Nb
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1306
eV/atom
形成能
-0.0455
eV/atom
校正后总能量
-54.9234
eV
原始总能量
-54.9234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0663
eV
费米能级态密度
3.9739
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1147_spg11

分解产物

CuH4 NbH2 Cu

计算时间

2025-05-26 22:11:38

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: agm007359866).

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 agm007359866
data_agm007359866
_cell_length_a     5.13735
_cell_length_b     2.93575
_cell_length_c     6.16914
_cell_angle_alpha  90.00000
_cell_angle_beta   81.27835
_cell_angle_gamma  90.00000
_cell_volume       91.96708
_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 0.47000 0.00000 0.74833 1.00000
  Nb2 Nb 0.52999 0.50000 0.25166 1.00000
  Cu1 Cu 0.94399 0.50000 0.84365 1.00000
  Cu2 Cu 0.05602 0.00000 0.15636 1.00000
  H1 H 0.23558 0.50000 0.68407 1.00000
  H2 H 0.76442 0.00000 0.31593 1.00000
  H3 H 0.85019 0.00000 0.70647 1.00000
  H4 H 0.14981 0.50000 0.29353 1.00000
  H5 H 0.39516 0.00000 0.08181 1.00000
  H6 H 0.64035 0.50000 0.55335 1.00000
  H7 H 0.35965 0.00000 0.44665 1.00000
  H8 H 0.60484 0.50000 0.91818 1.00000
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