Re(MoN2)2

Alexandria ALEX

Alex-ID: agm070990901 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Re(MoN2)2

Alex-ID

agm070990901

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

355.65

Å³

晶胞参数 a

5.1246

晶胞参数 b

9.2122

晶胞参数 c

8.4648

α 角

110.08

β 角

107.84

γ 角

88.84

组成

元素组成（原子分数）

组成信息

化学式

Re(MoN2)2

3.00 · 14.3%

6.00 · 28.6%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.4447

eV/atom

形成能

-0.0186

eV/atom

校正后总能量

-198.1504

原始总能量

-198.1504

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.3086

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_5843_spg1

分解产物

MoN2 Re

计算时间

2024-10-22 12:11:23.066995

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: agm070990901).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm070990901
data_agm070990901
_cell_length_a     5.12461
_cell_length_b     9.21223
_cell_length_c     8.46476
_cell_angle_alpha  110.08325
_cell_angle_beta   107.84289
_cell_angle_gamma  88.83769
_cell_volume       355.64653
_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
  Re1 Re 0.43838 0.72267 0.40841 1.00000
  Re2 Re 0.04432 0.49484 0.72535 1.00000
  Re3 Re 0.03093 0.06472 0.88333 1.00000
  Mo1 Mo 0.76514 0.68093 0.90208 1.00000
  Mo2 Mo 0.44968 0.30606 0.10154 1.00000
  Mo3 Mo 0.76395 0.32559 0.87148 1.00000
  Mo4 Mo 0.90183 0.74612 0.64586 1.00000
  Mo5 Mo 0.42241 0.57813 0.06702 1.00000
  Mo6 Mo 0.43937 0.86885 0.77209 1.00000
  N1 N 0.36719 0.66231 0.81995 1.00000
  N2 N 0.01096 0.52209 0.96672 1.00000
  N3 N 0.04960 0.27100 0.06434 1.00000
  N4 N 0.43467 0.07555 0.93184 1.00000
  N5 N 0.44511 0.79871 0.23742 1.00000
  N6 N 0.68468 0.28837 0.34487 1.00000
  N7 N 0.16679 0.77557 0.52514 1.00000
  N8 N 0.46095 0.51944 0.28157 1.00000
  N9 N 0.82783 0.12785 0.70384 1.00000
  N10 N 0.87544 0.88325 0.89967 1.00000
  N11 N 0.38880 0.36068 0.85553 1.00000
  N12 N 0.83276 0.36084 0.48679 1.00000

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