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NdTh3N4

Alexandria ALEX

Alex-ID: agm014232199 · 空间群: R-3m (#166)

基础信息

化学式
NdTh3N4
Alex-ID
agm014232199
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
138.64
ų
晶胞参数 a
12.0859
Å
晶胞参数 b
12.0859
Å
晶胞参数 c
12.0859
Å
α 角
17.46
°
β 角
17.46
°
γ 角
17.46
°

组成

元素组成(原子分数)
组成信息
化学式
NdTh3N4
Nd
1.00 · 12.5%
Th
3.00 · 37.5%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-1.7287
eV/atom
校正后总能量
-72.6790
eV
原始总能量
-72.6790
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
3.0031
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_561_spg166

分解产物

NdTh5N6 NdThN2

计算时间

2025-03-05 07:52:05

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: agm014232199).

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 agm014232199
data_agm014232199
_cell_length_a     12.08587
_cell_length_b     12.08587
_cell_length_c     12.08587
_cell_angle_alpha  17.45632
_cell_angle_beta   17.45632
_cell_angle_gamma  17.45632
_cell_volume       138.64094
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.24984 0.24984 0.24984 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.75016 0.75016 0.75016 1.00000
  N1 N 0.37711 0.37711 0.37711 1.00000
  N2 N 0.12383 0.12383 0.12383 1.00000
  N3 N 0.62289 0.62289 0.62289 1.00000
  N4 N 0.87617 0.87617 0.87617 1.00000
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