NaInBr4

Alexandria ALEX

Alex-ID: agm078239010 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaInBr4

Alex-ID

agm078239010

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,011.94

Å³

晶胞参数 a

6.9138

晶胞参数 b

15.1675

晶胞参数 c

11.6265

α 角

89.81

β 角

91.43

γ 角

123.87

组成

元素组成（原子分数）

组成信息

化学式

NaInBr4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0151

eV/atom

形成能

-1.0448

eV/atom

校正后总能量

-68.1969

原始总能量

-68.1969

电子结构

间接带隙

2.9671

直接带隙

3.0223

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_789_spg62

分解产物

InBr3 NaBr

计算时间

2025-03-13 07:33:16

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: agm078239010).

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 agm078239010
data_agm078239010
_cell_length_a     6.91380
_cell_length_b     15.16754
_cell_length_c     11.62647
_cell_angle_alpha  89.81298
_cell_angle_beta   91.42762
_cell_angle_gamma  123.86851
_cell_volume       1011.93926
_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 0.95238 0.51973 0.75385 1.00000
  Na2 Na 0.03204 0.47628 0.25344 1.00000
  Na3 Na 0.97863 0.96286 0.24967 1.00000
  Na4 Na 0.03294 0.03997 0.74085 1.00000
  In1 In 0.98989 0.71564 0.24690 1.00000
  In2 In 0.01145 0.28483 0.75347 1.00000
  In3 In 0.99921 0.78164 0.74554 1.00000
  In4 In 0.00017 0.21827 0.25502 1.00000
  Br1 Br 0.32663 0.75187 0.75871 1.00000
  Br2 Br 0.66621 0.24396 0.24615 1.00000
  Br3 Br 0.63875 0.72971 0.24742 1.00000
  Br4 Br 0.36687 0.27367 0.75082 1.00000
  Br5 Br 0.63712 0.59236 0.73560 1.00000
  Br6 Br 0.35728 0.40873 0.26826 1.00000
  Br7 Br 0.33071 0.90977 0.24055 1.00000
  Br8 Br 0.67511 0.08963 0.75424 1.00000
  Br9 Br 0.98069 0.10454 0.42291 1.00000
  Br10 Br 0.02488 0.89311 0.57397 1.00000
  Br11 Br 0.01691 0.39170 0.92391 1.00000
  Br12 Br 0.97788 0.60424 0.07919 1.00000
  Br13 Br 0.00209 0.11454 0.08279 1.00000
  Br14 Br 0.00153 0.89028 0.91398 1.00000
  Br15 Br 0.98366 0.38376 0.58246 1.00000
  Br16 Br 0.01697 0.61891 0.42031 1.00000

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