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Pr2Sm3ThAs6

Alexandria ALEX

Alex-ID: agm045893831 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr2Sm3ThAs6
Alex-ID
agm045893831
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
326.31
ų
晶胞参数 a
7.3693
Å
晶胞参数 b
7.3693
Å
晶胞参数 c
7.3574
Å
α 角
80.38
°
β 角
99.62
°
γ 角
60.05
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Sm3ThAs6
Pr
2.00 · 16.7%
Sm
3.00 · 25.0%
Th
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-1.5165
eV/atom
校正后总能量
-77.2556
eV
原始总能量
-77.2556
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
3.2280
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Sm5ThAs6 Pr5ThAs6

计算时间

2025-01-20 11:21:57

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: agm045893831).

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 agm045893831
data_agm045893831
_cell_length_a     7.36929
_cell_length_b     7.36929
_cell_length_c     7.35737
_cell_angle_alpha  80.37916
_cell_angle_beta   99.62084
_cell_angle_gamma  60.04894
_cell_volume       326.31185
_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
  Pr1 Pr 0.33371 0.33371 0.00000 1.00000
  Pr2 Pr 0.66629 0.66629 0.00000 1.00000
  Sm1 Sm 0.16769 0.16769 0.50000 1.00000
  Sm2 Sm 0.83231 0.83231 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41356 0.91561 0.25353 1.00000
  As2 As 0.24453 0.75547 0.74699 1.00000
  As3 As 0.58644 0.08439 0.74647 1.00000
  As4 As 0.08439 0.58644 0.25353 1.00000
  As5 As 0.75547 0.24453 0.25301 1.00000
  As6 As 0.91561 0.41356 0.74647 1.00000
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