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Ac2Pr12Sm5

Alexandria ALEX

Alex-ID: agm005686786 · 空间群: C2/m (#12)

基础信息

化学式
Ac2Pr12Sm5
Alex-ID
agm005686786
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
697.50
ų
晶胞参数 a
11.9202
Å
晶胞参数 b
9.0066
Å
晶胞参数 c
9.7185
Å
α 角
70.16
°
β 角
90.00
°
γ 角
131.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Pr12Sm5
Ac
2.00 · 10.5%
Pr
12.00 · 63.2%
Sm
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
0.1077
eV/atom
校正后总能量
-87.1957
eV
原始总能量
-87.1957
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
29.6068
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B5C12_218_spg12

分解产物

PrSm4 Ac Pr

计算时间

2023-06-26 04:36:59.670231

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: agm005686786).

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 agm005686786
data_agm005686786
_cell_length_a     11.92017
_cell_length_b     9.00659
_cell_length_c     9.71845
_cell_angle_alpha  70.15918
_cell_angle_beta   90.00000
_cell_angle_gamma  131.43328
_cell_volume       697.49581
_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 0.73408 0.00000 1.00000 1.00000
  Ac2 Ac 0.26592 1.00000 0.00000 1.00000
  Pr1 Pr 0.12649 0.25298 0.05541 1.00000
  Pr2 Pr 0.05385 0.61999 0.80213 1.00000
  Pr3 Pr 0.56615 0.61999 0.80213 1.00000
  Pr4 Pr 0.17174 0.78149 0.42542 1.00000
  Pr5 Pr 0.60975 0.78149 0.42542 1.00000
  Pr6 Pr 0.42466 0.84932 0.77458 1.00000
  Pr7 Pr 0.57534 0.15068 0.22542 1.00000
  Pr8 Pr 0.82826 0.21851 0.57458 1.00000
  Pr9 Pr 0.39025 0.21851 0.57458 1.00000
  Pr10 Pr 0.94615 0.38001 0.19787 1.00000
  Pr11 Pr 0.43385 0.38001 0.19787 1.00000
  Pr12 Pr 0.87351 0.74702 0.94459 1.00000
  Sm1 Sm 0.19042 0.38084 0.66949 1.00000
  Sm2 Sm 0.30734 0.61468 0.24020 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69266 0.38532 0.75980 1.00000
  Sm5 Sm 0.80958 0.61916 0.33051 1.00000
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