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Cr3(OsN4)2

Alexandria ALEX

Alex-ID: agm017756010 · 空间群: R-3m (#166)

基础信息

化学式
Cr3(OsN4)2
Alex-ID
agm017756010
元素数
3
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
149.32
ų
晶胞参数 a
6.1505
Å
晶胞参数 b
6.1505
Å
晶胞参数 c
6.1505
Å
α 角
56.01
°
β 角
56.01
°
γ 角
56.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3(OsN4)2
Cr
3.00 · 23.1%
Os
2.00 · 15.4%
N
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.5797
eV/atom
形成能
0.1825
eV/atom
校正后总能量
-112.5773
eV
原始总能量
-112.5773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
8.8234
总磁矩
2.1074
μB

其他信息

原型 ID

A2B3C8_4_spg166

分解产物

CrN2 N2 Os

计算时间

2024-08-14 23:52:49.892994

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: agm017756010).

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 agm017756010
data_agm017756010
_cell_length_a     6.15048
_cell_length_b     6.15048
_cell_length_c     6.15048
_cell_angle_alpha  56.01160
_cell_angle_beta   56.01160
_cell_angle_gamma  56.01160
_cell_volume       149.31717
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.84927 0.84927 0.84927 1.00000
  Cr3 Cr 0.15073 0.15073 0.15073 1.00000
  Os1 Os 0.61740 0.61740 0.61740 1.00000
  Os2 Os 0.38260 0.38260 0.38260 1.00000
  N1 N 0.73241 0.73241 0.73241 1.00000
  N2 N 0.26759 0.26759 0.26759 1.00000
  N3 N 0.76005 0.76005 0.22228 1.00000
  N4 N 0.76005 0.22228 0.76005 1.00000
  N5 N 0.22228 0.76005 0.76005 1.00000
  N6 N 0.23995 0.77772 0.23995 1.00000
  N7 N 0.23995 0.23995 0.77772 1.00000
  N8 N 0.77772 0.23995 0.23995 1.00000
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