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Ca3(RuN2)2

Alexandria ALEX

Alex-ID: agm005286760 · 空间群: C2/c (#15)

基础信息

化学式
Ca3(RuN2)2
Alex-ID
agm005286760
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
252.91
ų
晶胞参数 a
6.9876
Å
晶胞参数 b
6.9876
Å
晶胞参数 c
5.3380
Å
α 角
89.38
°
β 角
89.38
°
γ 角
76.04
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(RuN2)2
Ca
6.00 · 33.3%
Ru
4.00 · 22.2%
N
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1394
eV/atom
形成能
-0.5638
eV/atom
校正后总能量
-122.8847
eV
原始总能量
-122.8847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1165
eV
费米能级态密度
4.6844
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_14_spg15

分解产物

Ca3RuN3 Ru CaN2

计算时间

2023-05-07 15:14:31.025244

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: agm005286760).

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 agm005286760
data_agm005286760
_cell_length_a     6.98756
_cell_length_b     6.98756
_cell_length_c     5.33802
_cell_angle_alpha  89.38203
_cell_angle_beta   89.38203
_cell_angle_gamma  76.03805
_cell_volume       252.91064
_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
  Ca1 Ca 0.02633 0.74372 0.04097 1.00000
  Ca2 Ca 0.25628 0.97367 0.45903 1.00000
  Ca3 Ca 0.97367 0.25628 0.95903 1.00000
  Ca4 Ca 0.74372 0.02633 0.54097 1.00000
  Ca5 Ca 0.40081 0.59919 0.75000 1.00000
  Ca6 Ca 0.59919 0.40081 0.25000 1.00000
  Ru1 Ru 0.82938 0.59681 0.58517 1.00000
  Ru2 Ru 0.40319 0.17062 0.91483 1.00000
  Ru3 Ru 0.17062 0.40319 0.41483 1.00000
  Ru4 Ru 0.59681 0.82938 0.08517 1.00000
  N1 N 0.06423 0.71195 0.52444 1.00000
  N2 N 0.28805 0.93577 0.97556 1.00000
  N3 N 0.93577 0.28805 0.47556 1.00000
  N4 N 0.71195 0.06423 0.02444 1.00000
  N5 N 0.73503 0.57646 0.92939 1.00000
  N6 N 0.42354 0.26497 0.57061 1.00000
  N7 N 0.26497 0.42354 0.07061 1.00000
  N8 N 0.57646 0.73503 0.42939 1.00000
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