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Ac5PrSn3

Alexandria ALEX

Alex-ID: agm003563733 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Ac5PrSn3
Alex-ID
agm003563733
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
650.27
ų
晶胞参数 a
7.2151
Å
晶胞参数 b
10.2013
Å
晶胞参数 c
10.2015
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac5PrSn3
Ac
10.00 · 55.6%
Pr
2.00 · 11.1%
Sn
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1061
eV/atom
形成能
-0.4538
eV/atom
校正后总能量
-82.8372
eV
原始总能量
-82.8372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
22.4261
总磁矩
5.7264
μB

其他信息

原型 ID

AB3C5_128_spg193

分解产物

Ac3Pr2Sn3 Ac5Sn3 Ac

计算时间

2022-03-29 13:29:30.886673

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: agm003563733).

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 agm003563733
data_agm003563733
_cell_length_a     7.21510
_cell_length_b     10.20135
_cell_length_c     10.20148
_cell_angle_alpha  119.99958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       650.27268
_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 0.00000 0.66665 0.33330 1.00000
  Ac2 Ac 0.50000 0.33335 0.66670 1.00000
  Ac3 Ac 0.00000 0.33335 0.66670 1.00000
  Ac4 Ac 0.50000 0.66665 0.33330 1.00000
  Ac5 Ac 0.75000 0.67088 0.67090 1.00000
  Ac6 Ac 0.75000 0.99998 0.32910 1.00000
  Ac7 Ac 0.75000 0.32913 0.00000 1.00000
  Ac8 Ac 0.25000 0.32912 0.32910 1.00000
  Ac9 Ac 0.25000 0.00002 0.67090 1.00000
  Ac10 Ac 0.25000 0.67087 1.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.33333 0.33330 1.00000
  Sn2 Sn 0.75000 0.00003 0.66670 1.00000
  Sn3 Sn 0.75000 0.66662 1.00000 1.00000
  Sn4 Sn 0.25000 0.66667 0.66670 1.00000
  Sn5 Sn 0.25000 0.99997 0.33330 1.00000
  Sn6 Sn 0.25000 0.33338 0.00000 1.00000
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