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Nd5GaTe4

Alexandria ALEX

Alex-ID: agm003660141 · 空间群: I4/m (#87)

基础信息

化学式
Nd5GaTe4
Alex-ID
agm003660141
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
317.19
ų
晶胞参数 a
6.3195
Å
晶胞参数 b
7.7574
Å
晶胞参数 c
7.7574
Å
α 角
80.45
°
β 角
65.96
°
γ 角
65.96
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5GaTe4
Nd
5.00 · 50.0%
Ga
1.00 · 10.0%
Te
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-1.2978
eV/atom
校正后总能量
-52.4360
eV
原始总能量
-52.4360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9267
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Nd4GaTe3 Nd6GaTe5

计算时间

2022-04-06 13:11:41.150357

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: agm003660141).

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 agm003660141
data_agm003660141
_cell_length_a     6.31946
_cell_length_b     7.75740
_cell_length_c     7.75740
_cell_angle_alpha  80.45000
_cell_angle_beta   65.96351
_cell_angle_gamma  65.96351
_cell_volume       317.19470
_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
  Nd1 Nd 0.90513 0.37912 0.81260 1.00000
  Nd2 Nd 0.28425 0.81260 0.62088 1.00000
  Nd3 Nd 0.71774 0.18740 0.37912 1.00000
  Nd4 Nd 0.09685 0.62088 0.18740 1.00000
  Nd5 Nd 0.50118 0.00000 0.00000 1.00000
  Ga1 Ga 0.00122 1.00000 1.00000 1.00000
  Te1 Te 0.40667 0.39736 0.79126 1.00000
  Te2 Te 0.80403 0.79126 0.60264 1.00000
  Te3 Te 0.19793 0.20874 0.39736 1.00000
  Te4 Te 0.59529 0.60264 0.20874 1.00000
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