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AcY2SnN4

Alexandria ALEX

Alex-ID: agm004776597 · 空间群: Cmcm (#63)

基础信息

化学式
AcY2SnN4
Alex-ID
agm004776597
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
267.97
ų
晶胞参数 a
3.6759
Å
晶胞参数 b
6.3052
Å
晶胞参数 c
12.0866
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.95
°

组成

元素组成(原子分数)
组成信息
化学式
AcY2SnN4
Ac
2.00 · 12.5%
Y
4.00 · 25.0%
Sn
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2544
eV/atom
形成能
-1.0720
eV/atom
校正后总能量
-122.8462
eV
原始总能量
-122.8462
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4668
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

AcN2 YN Sn

计算时间

2022-07-18 13:24:51.573036

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: agm004776597).

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 agm004776597
data_agm004776597
_cell_length_a     3.67592
_cell_length_b     6.30521
_cell_length_c     12.08656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.94770
_cell_volume       267.96946
_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 0.10590 0.21181 0.75000 1.00000
  Ac2 Ac 0.89410 0.78819 0.25000 1.00000
  Y1 Y 0.37131 0.74263 0.53806 1.00000
  Y2 Y 0.62869 0.25737 0.03806 1.00000
  Y3 Y 0.62869 0.25737 0.46194 1.00000
  Y4 Y 0.37131 0.74263 0.96194 1.00000
  Sn1 Sn 0.84304 0.68608 0.75000 1.00000
  Sn2 Sn 0.15696 0.31392 0.25000 1.00000
  N1 N 0.26925 0.53850 0.11868 1.00000
  N2 N 0.73075 0.46150 0.61868 1.00000
  N3 N 0.73075 0.46150 0.88132 1.00000
  N4 N 0.26925 0.53850 0.38132 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43351 0.86701 0.75000 1.00000
  N8 N 0.56649 0.13299 0.25000 1.00000
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