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PmMg2(NbN2)3

Alexandria ALEX

Alex-ID: agm040915428 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PmMg2(NbN2)3
Alex-ID
agm040915428
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
140.86
ų
晶胞参数 a
5.4981
Å
晶胞参数 b
5.4981
Å
晶胞参数 c
5.6863
Å
α 角
80.85
°
β 角
80.85
°
γ 角
120.16
°

组成

元素组成（原子分数）
组成信息
化学式
PmMg2(NbN2)3
Pm
1.00 · 8.3%
Mg
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0787
eV/atom
形成能
-1.2214
eV/atom
校正后总能量
-100.5207
eV
原始总能量
-100.5207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
5.1756
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Mg2NbN3 PmNbN2 NbN

计算时间

2024-10-15 00:57:37.408457

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: agm040915428).

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 agm040915428
data_agm040915428
_cell_length_a     5.49809
_cell_length_b     5.49809
_cell_length_c     5.68631
_cell_angle_alpha  80.85340
_cell_angle_beta   80.85340
_cell_angle_gamma  120.16469
_cell_volume       140.86442
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66503 0.33497 0.00000 1.00000
  Mg2 Mg 0.33497 0.66503 0.00000 1.00000
  Nb1 Nb 0.82238 0.17762 0.50000 1.00000
  Nb2 Nb 0.17762 0.82238 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.56215 0.91710 0.26205 1.00000
  N2 N 0.73801 0.73801 0.73008 1.00000
  N3 N 0.43785 0.08290 0.73795 1.00000
  N4 N 0.91710 0.56215 0.26205 1.00000
  N5 N 0.26199 0.26199 0.26992 1.00000
  N6 N 0.08290 0.43785 0.73795 1.00000
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