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Ac3Sn2Pb3

Alexandria ALEX

Alex-ID: agm005579042 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ac3Sn2Pb3
Alex-ID
agm005579042
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
554.88
ų
晶胞参数 a
5.1309
Å
晶胞参数 b
7.2008
Å
晶胞参数 c
16.0730
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.87
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Sn2Pb3
Ac
6.00 · 37.5%
Sn
4.00 · 25.0%
Pb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1543
eV/atom
形成能
-0.4240
eV/atom
校正后总能量
-69.6968
eV
原始总能量
-69.6968
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
7.4595
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_82_spg63

分解产物

Ac2Sn2Pb Ac3Pb4 AcPb3

计算时间

2023-06-06 09:13:39.537880

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: agm005579042).

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 agm005579042
data_agm005579042
_cell_length_a     5.13087
_cell_length_b     7.20082
_cell_length_c     16.07305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.87129
_cell_volume       554.87691
_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 0.64283 0.28565 0.01875 1.00000
  Ac2 Ac 0.35717 0.71435 0.51875 1.00000
  Ac3 Ac 0.64283 0.28565 0.48125 1.00000
  Ac4 Ac 0.35717 0.71435 0.98125 1.00000
  Ac5 Ac 0.51325 0.02651 0.25000 1.00000
  Ac6 Ac 0.48675 0.97349 0.75000 1.00000
  Sn1 Sn 0.81668 0.63337 0.65638 1.00000
  Sn2 Sn 0.18332 0.36663 0.15638 1.00000
  Sn3 Sn 0.81668 0.63337 0.84362 1.00000
  Sn4 Sn 0.18332 0.36663 0.34362 1.00000
  Pb1 Pb 0.95675 0.91350 0.09654 1.00000
  Pb2 Pb 0.04325 0.08650 0.59654 1.00000
  Pb3 Pb 0.95675 0.91350 0.40346 1.00000
  Pb4 Pb 0.04325 0.08650 0.90346 1.00000
  Pb5 Pb 0.78588 0.57177 0.25000 1.00000
  Pb6 Pb 0.21412 0.42823 0.75000 1.00000
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