NbH4Br5

Alexandria ALEX

Alex-ID: agm007333017 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

NbH4Br5

Alex-ID

agm007333017

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

289.54

Å³

晶胞参数 a

7.2494

晶胞参数 b

7.2102

晶胞参数 c

7.3682

α 角

74.48

β 角

60.39

γ 角

59.88

组成

元素组成（原子分数）

组成信息

化学式

NbH4Br5

1.00 · 10.0%

4.00 · 40.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5584

eV/atom

校正后总能量

-36.9768

原始总能量

-36.9768

电子结构

间接带隙

1.6769

直接带隙

1.7804

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_236_spg79

分解产物

NbH4Br5

计算时间

2024-12-16 00:56:44.277001

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: agm007333017).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007333017
data_agm007333017
_cell_length_a     7.24945
_cell_length_b     7.21016
_cell_length_c     7.36823
_cell_angle_alpha  74.48088
_cell_angle_beta   60.39179
_cell_angle_gamma  59.88155
_cell_volume       289.53918
_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 0.04810 0.00024 0.00042 1.00000
  H1 H 0.81657 0.43976 0.49353 1.00000
  H2 H 0.29172 0.55995 0.49434 1.00000
  H3 H 0.34397 0.43956 0.50424 1.00000
  H4 H 0.75115 0.55940 0.50563 1.00000
  Br1 Br 0.85282 0.98971 0.39159 1.00000
  Br2 Br 0.05430 0.33553 0.99947 1.00000
  Br3 Br 0.38930 0.66539 0.99979 1.00000
  Br4 Br 0.23286 0.01027 0.60918 1.00000
  Br5 Br 0.70892 0.00019 0.00179 1.00000

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