导航

HEAS Data Platform · 材料科学计算数据库

Na4I3Br

Alexandria ALEX

Alex-ID: agm006010093 · 空间群: P2/c (#13)

基础信息

化学式
Na4I3Br
Alex-ID
agm006010093
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
527.59
ų
晶胞参数 a
7.8342
Å
晶胞参数 b
7.8743
Å
晶胞参数 c
9.0689
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.43
°

组成

元素组成(原子分数)
组成信息
化学式
Na4I3Br
I
6.00 · 37.5%
Na
8.00 · 50.0%
Br
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-1.3266
eV/atom
校正后总能量
-44.4243
eV
原始总能量
-44.4243
eV

电子结构

间接带隙
3.4447
eV
直接带隙
3.4447
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

NaI NaBr

计算时间

2023-09-30 11:22:54.815838

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: agm006010093).

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 agm006010093
data_agm006010093
_cell_length_a     7.83422
_cell_length_b     7.87426
_cell_length_c     9.06895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.42874
_cell_volume       527.59435
_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
  I1 I 0.75000 0.00000 0.37254 1.00000
  I2 I 0.25000 0.00000 0.62746 1.00000
  I3 I 0.75000 0.50000 0.62761 1.00000
  I4 I 0.75000 0.50000 0.12353 1.00000
  I5 I 0.25000 0.50000 0.37239 1.00000
  I6 I 0.25000 0.50000 0.87647 1.00000
  Na1 Na 0.99109 0.24548 0.63316 1.00000
  Na2 Na 0.50310 0.23481 0.88368 1.00000
  Na3 Na 0.49109 0.24548 0.36684 1.00000
  Na4 Na 0.00310 0.23481 0.11632 1.00000
  Na5 Na 0.99690 0.76519 0.88368 1.00000
  Na6 Na 0.50891 0.75452 0.63316 1.00000
  Na7 Na 0.49690 0.76519 0.11632 1.00000
  Na8 Na 0.00891 0.75452 0.36684 1.00000
  Br1 Br 0.75000 0.00000 0.87820 1.00000
  Br2 Br 0.25000 0.00000 0.12180 1.00000
获取直接链接