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ErNb2N3

Alexandria ALEX

Alex-ID: agm062013152 · 空间群: P2_1/m (#11)

基础信息

化学式
ErNb2N3
Alex-ID
agm062013152
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
143.15
ų
晶胞参数 a
5.5986
Å
晶胞参数 b
3.1553
Å
晶胞参数 c
8.3038
Å
α 角
90.00
°
β 角
102.60
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ErNb2N3
Er
2.00 · 16.7%
Nb
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0453
eV/atom
形成能
-1.4965
eV/atom
校正后总能量
-115.0772
eV
原始总能量
-115.0772
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
3.4364
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1525_spg11

分解产物

ErNbN2 NbN

计算时间

2025-02-05 17:38:56

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: agm062013152).

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 agm062013152
data_agm062013152
_cell_length_a     5.59858
_cell_length_b     3.15526
_cell_length_c     8.30384
_cell_angle_alpha  90.00000
_cell_angle_beta   102.60404
_cell_angle_gamma  90.00000
_cell_volume       143.15218
_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
  Er1 Er 0.35593 0.75000 0.30928 1.00000
  Er2 Er 0.64407 0.25000 0.69072 1.00000
  Nb1 Nb 0.23286 0.25000 0.94981 1.00000
  Nb2 Nb 0.76714 0.75000 0.05019 1.00000
  Nb3 Nb 0.87890 0.25000 0.36527 1.00000
  Nb4 Nb 0.12110 0.75000 0.63473 1.00000
  N1 N 0.26823 0.25000 0.50529 1.00000
  N2 N 0.95823 0.75000 0.84815 1.00000
  N3 N 0.44403 0.75000 0.84430 1.00000
  N4 N 0.73177 0.75000 0.49471 1.00000
  N5 N 0.55597 0.25000 0.15570 1.00000
  N6 N 0.04177 0.25000 0.15185 1.00000
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