Na5(ReBr6)2

Alexandria ALEX

Alex-ID: agm005652968 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na5(ReBr6)2

Alex-ID

agm005652968

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

660.18

Å³

晶胞参数 a

7.9676

晶胞参数 b

8.1287

晶胞参数 c

11.6528

α 角

89.29

β 角

73.24

γ 角

112.69

组成

元素组成（原子分数）

组成信息

化学式

Na5(ReBr6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.1108

eV/atom

形成能

-0.8287

eV/atom

校正后总能量

-67.3107

原始总能量

-67.3107

电子结构

间接带隙

0.2551

直接带隙

0.2793

费米能级态密度

2.6065

总磁矩

1.1162

μB

其他信息

原型 ID

A2B5C12_459_spg2

分解产物

Na2ReBr6 Re NaBr

计算时间

2023-06-27 15:22:04.295930

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: agm005652968).

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 agm005652968
data_agm005652968
_cell_length_a     7.96765
_cell_length_b     8.12874
_cell_length_c     11.65279
_cell_angle_alpha  89.28511
_cell_angle_beta   73.24422
_cell_angle_gamma  112.68826
_cell_volume       660.18341
_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
  Na1 Na 0.78467 0.53698 0.44466 1.00000
  Na2 Na 0.69642 0.04082 0.34033 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.30358 0.95918 0.65967 1.00000
  Na5 Na 0.21533 0.46302 0.55534 1.00000
  Re1 Re 0.34900 0.96155 0.06642 1.00000
  Re2 Re 0.65100 0.03845 0.93358 1.00000
  Br1 Br 0.95984 0.84946 0.25779 1.00000
  Br2 Br 0.85593 0.18972 0.05002 1.00000
  Br3 Br 0.37658 0.24912 0.12096 1.00000
  Br4 Br 0.01296 0.32615 0.38106 1.00000
  Br5 Br 0.44392 0.22311 0.44583 1.00000
  Br6 Br 0.61857 0.22224 0.78568 1.00000
  Br7 Br 0.38143 0.77776 0.21432 1.00000
  Br8 Br 0.98704 0.67385 0.61894 1.00000
  Br9 Br 0.55608 0.77689 0.55417 1.00000
  Br10 Br 0.14407 0.81028 0.94998 1.00000
  Br11 Br 0.62342 0.75088 0.87904 1.00000
  Br12 Br 0.04016 0.15054 0.74221 1.00000

获取直接链接