导航

HEAS Data Platform · 材料科学计算数据库

Ca3(MnN2)2

Alexandria ALEX

Alex-ID: agm003221985 · 空间群: C2/c (#15)

基础信息

化学式
Ca3(MnN2)2
Alex-ID
agm003221985
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
234.41
ų
晶胞参数 a
6.7406
Å
晶胞参数 b
8.2660
Å
晶胞参数 c
5.3313
Å
α 角
90.00
°
β 角
92.08
°
γ 角
127.82
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(MnN2)2
Ca
6.00 · 33.3%
Mn
4.00 · 22.2%
N
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0899
eV/atom
形成能
-0.8523
eV/atom
校正后总能量
-127.6518
eV
原始总能量
-127.6518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0149
eV
费米能级态密度
8.5813
总磁矩
3.9280
μB

其他信息

原型 ID

A2B3C4_151_spg15

分解产物

Mn8N Ca3MnN3 CaMnN2

计算时间

2021-12-07 09:02:04.723121

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: agm003221985).

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 agm003221985
data_agm003221985
_cell_length_a     6.74060
_cell_length_b     8.26599
_cell_length_c     5.33128
_cell_angle_alpha  90.00000
_cell_angle_beta   92.08115
_cell_angle_gamma  127.81757
_cell_volume       234.40914
_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 0.23888 0.98526 0.04189 1.00000
  Ca2 Ca 0.76112 0.74638 0.45811 1.00000
  Ca3 Ca 0.76112 0.01474 0.95811 1.00000
  Ca4 Ca 0.23888 0.25362 0.54189 1.00000
  Ca5 Ca 0.00000 0.59802 0.75000 1.00000
  Ca6 Ca 0.00000 0.40198 0.25000 1.00000
  Mn1 Mn 0.58812 0.16804 0.58346 1.00000
  Mn2 Mn 0.41188 0.57992 0.91654 1.00000
  Mn3 Mn 0.41188 0.83196 0.41654 1.00000
  Mn4 Mn 0.58812 0.42008 0.08346 1.00000
  N1 N 0.24225 0.94233 0.52475 1.00000
  N2 N 0.75775 0.70008 0.97525 1.00000
  N3 N 0.75775 0.05767 0.47525 1.00000
  N4 N 0.24225 0.29992 0.02475 1.00000
  N5 N 0.66387 0.26740 0.91134 1.00000
  N6 N 0.33613 0.60353 0.58866 1.00000
  N7 N 0.33613 0.73260 0.08866 1.00000
  N8 N 0.66387 0.39647 0.41134 1.00000
获取直接链接