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CaCeInN3

Alexandria ALEX

Alex-ID: agm005037726 · 空间群: P2_1/m (#11)

基础信息

化学式
CaCeInN3
Alex-ID
agm005037726
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
182.74
ų
晶胞参数 a
3.5297
Å
晶胞参数 b
6.0378
Å
晶胞参数 c
8.6756
Å
α 角
98.76
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaCeInN3
Ca
2.00 · 16.7%
Ce
2.00 · 16.7%
In
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0959
eV/atom
形成能
-0.9471
eV/atom
校正后总能量
-80.4911
eV
原始总能量
-80.4911
eV

电子结构

间接带隙
0.8365
eV
直接带隙
1.0993
eV
费米能级态密度
-0.0388
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_405_spg11

分解产物

CaCeN2 CeN2 Ca(InN)2

计算时间

2022-07-07 02:18:30.246810

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: agm005037726).

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 agm005037726
data_agm005037726
_cell_length_a     3.52975
_cell_length_b     6.03781
_cell_length_c     8.67563
_cell_angle_alpha  98.75538
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.74011
_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 0.25000 0.36338 0.32225 1.00000
  Ca2 Ca 0.75000 0.63662 0.67775 1.00000
  Ce1 Ce 0.25000 0.75955 0.04722 1.00000
  Ce2 Ce 0.75000 0.24045 0.95278 1.00000
  In1 In 0.25000 0.13286 0.63659 1.00000
  In2 In 0.75000 0.86714 0.36341 1.00000
  N1 N 0.75000 0.02797 0.14754 1.00000
  N2 N 0.25000 0.97203 0.85246 1.00000
  N3 N 0.25000 0.75822 0.48604 1.00000
  N4 N 0.75000 0.24178 0.51396 1.00000
  N5 N 0.75000 0.53870 0.14895 1.00000
  N6 N 0.25000 0.46130 0.85105 1.00000
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