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Ca4N2O

Alexandria ALEX

Alex-ID: agm003452807 · 空间群: Cmcm (#63)

基础信息

化学式
Ca4N2O
Alex-ID
agm003452807
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
235.05
ų
晶胞参数 a
3.4808
Å
晶胞参数 b
6.0871
Å
晶胞参数 c
11.5769
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4N2O
Ca
8.00 · 57.1%
N
4.00 · 28.6%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-1.5139
eV/atom
校正后总能量
-78.9376
eV
原始总能量
-77.5330
eV

电子结构

间接带隙
0.9347
eV
直接带隙
1.0371
eV
费米能级态密度
-0.0216
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

Ca3N2 CaO

计算时间

2022-02-18 07:30:33.690562

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: agm003452807).

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 agm003452807
data_agm003452807
_cell_length_a     3.48081
_cell_length_b     6.08714
_cell_length_c     11.57692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.61356
_cell_volume       235.05446
_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 0.76886 0.53773 0.11349 1.00000
  Ca2 Ca 0.76886 0.53773 0.38651 1.00000
  Ca3 Ca 0.23114 0.46227 0.88651 1.00000
  Ca4 Ca 0.23114 0.46227 0.61349 1.00000
  Ca5 Ca 0.97089 0.94178 0.75000 1.00000
  Ca6 Ca 0.02911 0.05822 0.25000 1.00000
  Ca7 Ca 0.50000 0.00000 0.00000 1.00000
  Ca8 Ca 0.50000 0.00000 0.50000 1.00000
  N1 N 0.13393 0.26787 0.42842 1.00000
  N2 N 0.86607 0.73213 0.92842 1.00000
  N3 N 0.13393 0.26787 0.07158 1.00000
  N4 N 0.86607 0.73213 0.57158 1.00000
  O1 O 0.60628 0.21257 0.75000 1.00000
  O2 O 0.39372 0.78743 0.25000 1.00000
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