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NaIn2GeBr5

Alexandria ALEX

Alex-ID: agm005149222 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NaIn2GeBr5
Alex-ID
agm005149222
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
606.32
ų
晶胞参数 a
4.2429
Å
晶胞参数 b
9.5621
Å
晶胞参数 c
15.3267
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.82
°

组成

元素组成(原子分数)
组成信息
化学式
NaIn2GeBr5
Na
2.00 · 11.1%
In
4.00 · 22.2%
Ge
2.00 · 11.1%
Br
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
-0.7948
eV/atom
校正后总能量
-53.9868
eV
原始总能量
-53.9868
eV

电子结构

间接带隙
1.7289
eV
直接带隙
1.7289
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

InBr2 NaBr Ge

计算时间

2023-01-16 11:48:09.001672

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: agm005149222).

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 agm005149222
data_agm005149222
_cell_length_a     4.24291
_cell_length_b     9.56209
_cell_length_c     15.32667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.81836
_cell_volume       606.32215
_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 0.54126 0.08252 0.94697 1.00000
  Na2 Na 0.45874 0.91748 0.44697 1.00000
  In1 In 0.86937 0.73874 0.80163 1.00000
  In2 In 0.08841 0.17682 0.64749 1.00000
  In3 In 0.13063 0.26126 0.30163 1.00000
  In4 In 0.91159 0.82318 0.14749 1.00000
  Ge1 Ge 0.78078 0.56156 0.53189 1.00000
  Ge2 Ge 0.21922 0.43844 0.03189 1.00000
  Br1 Br 0.38200 0.76401 0.98897 1.00000
  Br2 Br 0.69988 0.39976 0.91075 1.00000
  Br3 Br 0.49608 0.99215 0.77182 1.00000
  Br4 Br 0.26519 0.53038 0.66033 1.00000
  Br5 Br 0.92223 0.84446 0.56411 1.00000
  Br6 Br 0.61800 0.23599 0.48897 1.00000
  Br7 Br 0.30012 0.60024 0.41075 1.00000
  Br8 Br 0.50392 0.00785 0.27182 1.00000
  Br9 Br 0.73481 0.46962 0.16033 1.00000
  Br10 Br 0.07777 0.15554 0.06411 1.00000
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