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Ca2NbH8Br

Alexandria ALEX

Alex-ID: agm080931160 · 空间群: Cm (#8)

基础信息

化学式
Ca2NbH8Br
Alex-ID
agm080931160
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
139.92
ų
晶胞参数 a
5.6579
Å
晶胞参数 b
6.0304
Å
晶胞参数 c
6.0288
Å
α 角
89.68
°
β 角
121.29
°
γ 角
121.33
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2NbH8Br
Ca
2.00 · 16.7%
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Br
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6286
eV/atom
校正后总能量
-49.2082
eV
原始总能量
-49.2082
eV

电子结构

间接带隙
3.5933
eV
直接带隙
3.5933
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1875_spg5

分解产物

Ca2NbH8Br

计算时间

2025-02-24 11:44:38

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: agm080931160).

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 agm080931160
data_agm080931160
_cell_length_a     5.65785
_cell_length_b     6.03037
_cell_length_c     6.02882
_cell_angle_alpha  89.68480
_cell_angle_beta   121.29289
_cell_angle_gamma  121.33448
_cell_volume       139.92184
_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
  Ca1 Ca 0.79206 0.32982 0.91017 1.00000
  Ca2 Ca 0.79196 0.82676 0.41323 1.00000
  Nb1 Nb 0.34781 0.63248 0.71584 1.00000
  H1 H 0.28058 0.55745 0.37452 1.00000
  H2 H 0.15214 0.73090 0.81535 1.00000
  H3 H 0.73716 0.66850 0.98261 1.00000
  H4 H 0.28064 0.29136 0.64000 1.00000
  H5 H 0.73655 0.90037 0.75135 1.00000
  H6 H 0.66729 0.94109 0.02477 1.00000
  H7 H 0.29216 0.48088 0.96893 1.00000
  H8 H 0.29151 0.88561 0.56502 1.00000
  Br1 Br 0.63013 0.25479 0.33821 1.00000
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