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NbIn3Rh4

Alexandria ALEX

Alex-ID: agm005999990 · 空间群: I4/mmm (#139)

基础信息

化学式
NbIn3Rh4
Alex-ID
agm005999990
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
134.14
ų
晶胞参数 a
4.3184
Å
晶胞参数 b
4.3184
Å
晶胞参数 c
7.8130
Å
α 角
106.01
°
β 角
106.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbIn3Rh4
Nb
1.00 · 12.5%
Rh
4.00 · 50.0%
In
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4279
eV/atom
校正后总能量
-51.2078
eV
原始总能量
-51.2078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1658
eV
费米能级态密度
1.8740
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

NbIn3Rh4

计算时间

2023-09-30 19:37:18.771640

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: agm005999990).

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 agm005999990
data_agm005999990
_cell_length_a     4.31838
_cell_length_b     4.31840
_cell_length_c     7.81296
_cell_angle_alpha  106.00750
_cell_angle_beta   106.04310
_cell_angle_gamma  90.00000
_cell_volume       134.13753
_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
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38025 0.38042 0.76051 1.00000
  Rh2 Rh 0.61975 0.61958 0.23949 1.00000
  Rh3 Rh 0.11975 0.11967 0.23949 1.00000
  Rh4 Rh 0.88025 0.88033 0.76051 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.75107 0.25095 0.50214 1.00000
  In3 In 0.24893 0.74905 0.49786 1.00000
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