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Tm2NbN3

Alexandria ALEX

Alex-ID: agm005759678 · 空间群: I4/mmm (#139)

基础信息

化学式
Tm2NbN3
Alex-ID
agm005759678
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
76.33
ų
晶胞参数 a
3.3024
Å
晶胞参数 b
3.3024
Å
晶胞参数 c
7.3787
Å
α 角
102.94
°
β 角
102.94
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2NbN3
Tm
2.00 · 33.3%
Nb
1.00 · 16.7%
N
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1292
eV/atom
形成能
-1.6806
eV/atom
校正后总能量
-52.9540
eV
原始总能量
-52.9540
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0564
eV
费米能级态密度
2.3149
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

TmNbN2 TmN

计算时间

2023-08-23 21:22:11.926558

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: agm005759678).

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 agm005759678
data_agm005759678
_cell_length_a     3.30238
_cell_length_b     3.30238
_cell_length_c     7.37870
_cell_angle_alpha  102.93646
_cell_angle_beta   102.93629
_cell_angle_gamma  89.97627
_cell_volume       76.33221
_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
  Tm1 Tm 0.09784 0.09926 0.20116 1.00000
  Tm2 Tm 0.77064 0.77207 0.54676 1.00000
  Nb1 Nb 0.43424 0.43566 0.87396 1.00000
  N1 N 0.93414 0.93582 0.87396 1.00000
  N2 N 0.27302 0.27444 0.55152 1.00000
  N3 N 0.59547 0.59687 0.19640 1.00000
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