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La2Pr3SmSe6

Alexandria ALEX

Alex-ID: agm035945754 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La2Pr3SmSe6
Alex-ID
agm035945754
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
329.46
ų
晶胞参数 a
9.5305
Å
晶胞参数 b
9.5305
Å
晶胞参数 c
8.5364
Å
α 角
77.19
°
β 角
102.81
°
γ 角
154.13
°

组成

元素组成（原子分数）
组成信息
化学式
La2Pr3SmSe6
La
2.00 · 16.7%
Pr
3.00 · 25.0%
Sm
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-1.8927
eV/atom
校正后总能量
-72.5861
eV
原始总能量
-72.5861
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
6.3470
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

LaPr2Se3 La2PrSe3 LaSm4Se5

计算时间

2024-12-06 05:33:46

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: agm035945754).

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 agm035945754
data_agm035945754
_cell_length_a     9.53054
_cell_length_b     9.53054
_cell_length_c     8.53638
_cell_angle_alpha  77.19158
_cell_angle_beta   102.80842
_cell_angle_gamma  154.12931
_cell_volume       329.45705
_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
  La1 La 0.83301 0.16699 0.16804 1.00000
  La2 La 0.16699 0.83301 0.83196 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16622 0.83378 0.33397 1.00000
  Pr3 Pr 0.83378 0.16622 0.66603 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33592 0.66408 0.91714 1.00000
  Se2 Se 0.66664 0.33336 0.58188 1.00000
  Se3 Se 0.66408 0.33592 0.08286 1.00000
  Se4 Se 0.00007 0.99993 0.75563 1.00000
  Se5 Se 0.99993 0.00007 0.24437 1.00000
  Se6 Se 0.33336 0.66664 0.41812 1.00000
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