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Ac3AlSn3

Alexandria ALEX

Alex-ID: agm005936799 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3AlSn3
Alex-ID
agm005936799
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
453.48
ų
晶胞参数 a
4.8471
Å
晶胞参数 b
6.6504
Å
晶胞参数 c
15.3403
Å
α 角
82.81
°
β 角
80.91
°
γ 角
68.63
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3AlSn3
Ac
6.00 · 42.9%
Al
2.00 · 14.3%
Sn
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.6178
eV/atom
校正后总能量
-64.8075
eV
原始总能量
-64.8075
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0507
eV
费米能级态密度
11.7580
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_609_spg12

分解产物

Ac2Al3Sn Ac3Sn4 AcSn

计算时间

2023-08-04 17:16:02.767892

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: agm005936799).

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 agm005936799
data_agm005936799
_cell_length_a     4.84713
_cell_length_b     6.65040
_cell_length_c     15.34035
_cell_angle_alpha  82.81282
_cell_angle_beta   80.90997
_cell_angle_gamma  68.62784
_cell_volume       453.48475
_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 0.51455 0.35501 0.61589 1.00000
  Ac2 Ac 0.48545 0.64499 0.38411 1.00000
  Ac3 Ac 0.26445 0.23976 0.23135 1.00000
  Ac4 Ac 0.73555 0.76024 0.76865 1.00000
  Ac5 Ac 0.39599 0.28773 0.92029 1.00000
  Ac6 Ac 0.60401 0.71227 0.07971 1.00000
  Al1 Al 0.77293 0.07211 0.38204 1.00000
  Al2 Al 0.22707 0.92789 0.61796 1.00000
  Sn1 Sn 0.84069 0.77552 0.54311 1.00000
  Sn2 Sn 0.15931 0.22448 0.45689 1.00000
  Sn3 Sn 0.11789 0.84011 0.92411 1.00000
  Sn4 Sn 0.88211 0.15989 0.07589 1.00000
  Sn5 Sn 0.98211 0.80217 0.23362 1.00000
  Sn6 Sn 0.01789 0.19783 0.76638 1.00000
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