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Ac4SbN2

Alexandria ALEX

Alex-ID: agm095965364 · 空间群: Cm (#8)

基础信息

化学式
Ac4SbN2
Alex-ID
agm095965364
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
232.38
ų
晶胞参数 a
4.3861
Å
晶胞参数 b
6.5417
Å
晶胞参数 c
8.5448
Å
α 角
100.90
°
β 角
75.14
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4SbN2
Ac
4.00 · 57.1%
Sb
1.00 · 14.3%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0802
eV/atom
形成能
-1.0256
eV/atom
校正后总能量
-43.6404
eV
原始总能量
-43.6404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
3.5055
总磁矩
0.4736
μB

其他信息

原型 ID

AB2C4_21_spg44

分解产物

Ac2SbN Ac AcN

计算时间

2025-04-11 10:36:19

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: agm095965364).

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 agm095965364
data_agm095965364
_cell_length_a     4.38607
_cell_length_b     6.54174
_cell_length_c     8.54479
_cell_angle_alpha  100.89606
_cell_angle_beta   75.13574
_cell_angle_gamma  89.96862
_cell_volume       232.38431
_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 0.03659 0.29662 0.14170 1.00000
  Ac2 Ac 0.32485 0.36112 0.56472 1.00000
  Ac3 Ac 0.89638 0.81666 0.42082 1.00000
  Ac4 Ac 0.61371 0.72724 0.98645 1.00000
  Sb1 Sb 0.69598 0.17181 0.82334 1.00000
  N1 N 0.04718 0.66954 0.11964 1.00000
  N2 N 0.88531 0.45701 0.44333 1.00000
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