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Nd5Te2N

Alexandria ALEX

Alex-ID: agm003474014 · 空间群: Cmcm (#63)

基础信息

化学式
Nd5Te2N
Alex-ID
agm003474014
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
496.00
ų
晶胞参数 a
5.8864
Å
晶胞参数 b
6.4606
Å
晶胞参数 c
14.6512
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.10
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5Te2N
Nd
10.00 · 62.5%
Te
4.00 · 25.0%
N
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2221
eV/atom
形成能
-0.8861
eV/atom
校正后总能量
-90.3735
eV
原始总能量
-90.3735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0247
eV
费米能级态密度
16.1202
总磁矩
0.0027
μB

其他信息

原型 ID

AB2C5_410_spg63

分解产物

NdTe Nd6N5 Nd

计算时间

2022-02-22 13:16:22.474904

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: agm003474014).

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 agm003474014
data_agm003474014
_cell_length_a     5.88637
_cell_length_b     6.46059
_cell_length_c     14.65123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.10097
_cell_volume       496.00306
_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 0.93023 0.86046 0.86446 1.00000
  Nd2 Nd 0.93023 0.86046 0.63554 1.00000
  Nd3 Nd 0.36984 0.73967 0.37138 1.00000
  Nd4 Nd 0.36984 0.73967 0.12862 1.00000
  Nd5 Nd 0.70472 0.40945 0.25000 1.00000
  Nd6 Nd 0.29528 0.59055 0.75000 1.00000
  Nd7 Nd 0.63016 0.26033 0.62862 1.00000
  Nd8 Nd 0.63016 0.26033 0.87138 1.00000
  Nd9 Nd 0.06977 0.13954 0.13554 1.00000
  Nd10 Nd 0.06977 0.13954 0.36446 1.00000
  Te1 Te 0.81230 0.62460 0.44502 1.00000
  Te2 Te 0.81230 0.62460 0.05498 1.00000
  Te3 Te 0.18770 0.37540 0.55498 1.00000
  Te4 Te 0.18770 0.37540 0.94502 1.00000
  N1 N 0.77173 0.54346 0.75000 1.00000
  N2 N 0.22827 0.45654 0.25000 1.00000
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