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U2NbGeN5

Alexandria ALEX

Alex-ID: agm056132355 · 空间群: Cmc2_1 (#36)

基础信息

化学式
U2NbGeN5
Alex-ID
agm056132355
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
218.20
ų
晶胞参数 a
7.1383
Å
晶胞参数 b
7.1383
Å
晶胞参数 c
9.9202
Å
α 角
90.00
°
β 角
90.00
°
γ 角
154.43
°

组成

元素组成(原子分数)
组成信息
化学式
U2NbGeN5
U
4.00 · 22.2%
Nb
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2981
eV/atom
形成能
-1.0581
eV/atom
校正后总能量
-173.0967
eV
原始总能量
-173.0967
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
14.0709
总磁矩
4.5812
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

UN2 NbN Ge

计算时间

2024-10-15 13:07:24.773401

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: agm056132355).

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 agm056132355
data_agm056132355
_cell_length_a     7.13829
_cell_length_b     7.13829
_cell_length_c     9.92018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.42695
_cell_volume       218.19834
_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
  U1 U 0.63701 0.36299 0.20968 1.00000
  U2 U 0.37379 0.62621 0.29537 1.00000
  U3 U 0.36299 0.63701 0.70968 1.00000
  U4 U 0.62621 0.37379 0.79537 1.00000
  Nb1 Nb 0.72149 0.27851 0.49813 1.00000
  Nb2 Nb 0.27851 0.72149 0.99813 1.00000
  Ge1 Ge 0.98995 0.01005 0.02504 1.00000
  Ge2 Ge 0.01005 0.98995 0.52504 1.00000
  N1 N 0.12518 0.87482 0.98933 1.00000
  N2 N 0.80464 0.19536 0.14698 1.00000
  N3 N 0.99968 0.00032 0.21550 1.00000
  N4 N 0.20835 0.79165 0.34647 1.00000
  N5 N 0.55918 0.44082 0.44955 1.00000
  N6 N 0.87482 0.12518 0.48933 1.00000
  N7 N 0.19536 0.80464 0.64698 1.00000
  N8 N 0.00032 0.99968 0.71550 1.00000
  N9 N 0.79165 0.20835 0.84647 1.00000
  N10 N 0.44082 0.55918 0.94955 1.00000
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