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Ac3InN2

Alexandria ALEX

Alex-ID: agm005877259 · 空间群: Cmcm (#63)

基础信息

化学式
Ac3InN2
Alex-ID
agm005877259
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
424.82
ų
晶胞参数 a
6.1990
Å
晶胞参数 b
11.1005
Å
晶胞参数 c
11.1007
Å
α 角
146.21
°
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
Ac3InN2
Ac
6.00 · 50.0%
In
2.00 · 16.7%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4361
eV/atom
形成能
-0.5637
eV/atom
校正后总能量
-68.7638
eV
原始总能量
-68.7638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0279
eV
费米能级态密度
9.7779
总磁矩
0.0023
μB

其他信息

原型 ID

AB2C3_2663_spg63

分解产物

Ac3InN Ac3In5 AcN

计算时间

2023-08-23 17:23:26.735133

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: agm005877259).

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 agm005877259
data_agm005877259
_cell_length_a     6.19903
_cell_length_b     11.10046
_cell_length_c     11.10072
_cell_angle_alpha  146.21025
_cell_angle_beta   90.00119
_cell_angle_gamma  89.99881
_cell_volume       424.82089
_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
  Ac1 Ac 0.75000 0.45204 0.05590 1.00000
  Ac2 Ac 0.75000 0.05591 0.45204 1.00000
  Ac3 Ac 0.25000 0.54796 0.94410 1.00000
  Ac4 Ac 0.75000 0.15237 0.15237 1.00000
  Ac5 Ac 0.25000 0.84763 0.84763 1.00000
  Ac6 Ac 0.25000 0.94409 0.54796 1.00000
  In1 In 0.25000 0.35260 0.35259 1.00000
  In2 In 0.75000 0.64740 0.64741 1.00000
  N1 N 0.50000 0.75034 0.24966 1.00000
  N2 N 0.00000 0.75034 0.24966 1.00000
  N3 N 1.00000 0.24966 0.75034 1.00000
  N4 N 0.50000 0.24966 0.75034 1.00000
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