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Ac8(PrSm)3

Alexandria ALEX

Alex-ID: agm005692807 · 空间群: C2/m (#12)

基础信息

化学式
Ac8(PrSm)3
Alex-ID
agm005692807
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
586.77
ų
晶胞参数 a
6.4024
Å
晶胞参数 b
9.7546
Å
晶胞参数 c
9.7546
Å
α 角
89.68
°
β 角
79.01
°
γ 角
79.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ac8(PrSm)3
Ac
8.00 · 57.1%
Pr
3.00 · 21.4%
Sm
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.2051
eV/atom
形成能
0.2041
eV/atom
校正后总能量
-58.5326
eV
原始总能量
-58.5326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
21.9724
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_44_spg12

分解产物

PrSm4 Ac Pr

计算时间

2023-06-29 11:01:53.539687

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: agm005692807).

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 agm005692807
data_agm005692807
_cell_length_a     6.40237
_cell_length_b     9.75462
_cell_length_c     9.75462
_cell_angle_alpha  89.67563
_cell_angle_beta   79.01126
_cell_angle_gamma  79.01126
_cell_volume       586.76995
_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 0.55288 0.11025 0.63024 1.00000
  Ac2 Ac 0.44712 0.88975 0.36976 1.00000
  Ac3 Ac 0.55288 0.63024 0.11025 1.00000
  Ac4 Ac 0.44712 0.36976 0.88975 1.00000
  Ac5 Ac 0.94191 0.78025 0.51966 1.00000
  Ac6 Ac 0.05809 0.21975 0.48034 1.00000
  Ac7 Ac 0.94191 0.51966 0.78025 1.00000
  Ac8 Ac 0.05809 0.48034 0.21975 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.64912 0.22962 0.22962 1.00000
  Pr3 Pr 0.35088 0.77038 0.77038 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.86659 0.13341 1.00000
  Sm3 Sm 1.00000 0.13341 0.86659 1.00000
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