Ba2Nb6BBr17

Alexandria ALEX

Alex-ID: agm008918862 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Ba2Nb6BBr17

Alex-ID

agm008918862

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

760.81

Å³

晶胞参数 a

10.0132

晶胞参数 b

10.0132

晶胞参数 c

12.2155

α 角

52.49

β 角

127.51

γ 角

118.12

组成

元素组成（原子分数）

组成信息

化学式

Ba2Nb6BBr17

2.00 · 7.7%

6.00 · 23.1%

1.00 · 3.8%

17.00 · 65.4%

能量与稳定性

凸包上方能量

0.0964

eV/atom

形成能

-1.1043

eV/atom

校正后总能量

-128.0933

原始总能量

-128.0933

电子结构

间接带隙

0.1366

直接带隙

0.1637

费米能级态密度

13.2104

总磁矩

2.2871

μB

其他信息

原型 ID

AB2C6D17_0_spg87

分解产物

Nb3Br7 Nb3Br8 BaBr2 NbB

计算时间

2024-12-25 18:55:04

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: agm008918862).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008918862
data_agm008918862
_cell_length_a     10.01315
_cell_length_b     10.01315
_cell_length_c     12.21555
_cell_angle_alpha  52.49174
_cell_angle_beta   127.50826
_cell_angle_gamma  118.11684
_cell_volume       760.81016
_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
  Ba1 Ba 0.25071 0.25071 0.00000 1.00000
  Ba2 Ba 0.74929 0.74929 0.00000 1.00000
  Nb1 Nb 0.22172 0.22172 0.50000 1.00000
  Nb2 Nb 0.77828 0.77828 0.50000 1.00000
  Nb3 Nb 0.17348 0.82652 0.61056 1.00000
  Nb4 Nb 0.93605 0.06395 0.26155 1.00000
  Nb5 Nb 0.82652 0.17348 0.38944 1.00000
  Nb6 Nb 0.06395 0.93605 0.73845 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.86954 0.13046 0.64510 1.00000
  Br2 Br 0.27878 0.72122 0.90629 1.00000
  Br3 Br 0.13527 0.86473 0.02963 1.00000
  Br4 Br 0.54237 0.95066 0.37271 1.00000
  Br5 Br 0.86473 0.13527 0.97037 1.00000
  Br6 Br 0.45763 0.04934 0.62729 1.00000
  Br7 Br 0.82345 0.66961 0.77750 1.00000
  Br8 Br 0.39691 0.60309 0.76082 1.00000
  Br9 Br 0.60309 0.39691 0.23918 1.00000
  Br10 Br 0.13046 0.86954 0.35490 1.00000
  Br11 Br 0.33039 0.17655 0.77750 1.00000
  Br12 Br 0.95066 0.54237 0.62729 1.00000
  Br13 Br 0.72122 0.27878 0.09371 1.00000
  Br14 Br 0.50000 0.50000 0.50000 1.00000
  Br15 Br 0.17655 0.33039 0.22250 1.00000
  Br16 Br 0.04934 0.45763 0.37271 1.00000
  Br17 Br 0.66961 0.82345 0.22250 1.00000

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