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Ac3Sb3N

Alexandria ALEX

Alex-ID: agm005960765 · 空间群: C2/m (#12)

基础信息

化学式
Ac3Sb3N
Alex-ID
agm005960765
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
455.78
ų
晶胞参数 a
7.3006
Å
晶胞参数 b
7.3006
Å
晶胞参数 c
9.2969
Å
α 角
97.24
°
β 角
97.24
°
γ 角
109.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Sb3N
Ac
6.00 · 42.9%
Sb
6.00 · 42.9%
N
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-1.0877
eV/atom
校正后总能量
-80.5171
eV
原始总能量
-80.5171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1833
eV
费米能级态密度
4.1686
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_325_spg12

分解产物

AcSb AcN2 Sb

计算时间

2023-08-06 11:30:30.787303

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: agm005960765).

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 agm005960765
data_agm005960765
_cell_length_a     7.30059
_cell_length_b     7.30059
_cell_length_c     9.29692
_cell_angle_alpha  97.23951
_cell_angle_beta   97.23950
_cell_angle_gamma  109.51342
_cell_volume       455.77922
_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 0.15517 0.15517 0.88200 1.00000
  Ac2 Ac 0.44235 0.10991 0.26181 1.00000
  Ac3 Ac 0.10991 0.44235 0.26181 1.00000
  Ac4 Ac 0.55765 0.89009 0.73819 1.00000
  Ac5 Ac 0.89009 0.55765 0.73819 1.00000
  Ac6 Ac 0.84483 0.84483 0.11800 1.00000
  Sb1 Sb 0.36718 0.36718 0.57639 1.00000
  Sb2 Sb 0.12141 0.87859 0.50000 1.00000
  Sb3 Sb 0.87859 0.12141 0.50000 1.00000
  Sb4 Sb 0.30090 0.69910 1.00000 1.00000
  Sb5 Sb 0.69910 0.30090 0.00000 1.00000
  Sb6 Sb 0.63282 0.63282 0.42361 1.00000
  N1 N 0.15276 0.15276 0.14429 1.00000
  N2 N 0.84724 0.84724 0.85571 1.00000
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