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LaPr2CuSe5

Alexandria ALEX

Alex-ID: agm005155945 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LaPr2CuSe5
Alex-ID
agm005155945
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
467.59
ų
晶胞参数 a
4.1454
Å
晶胞参数 b
9.4956
Å
晶胞参数 c
12.1725
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.61
°

组成

元素组成(原子分数)
组成信息
化学式
LaPr2CuSe5
La
2.00 · 11.1%
Pr
4.00 · 22.2%
Cu
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0532
eV/atom
形成能
-1.5920
eV/atom
校正后总能量
-100.8729
eV
原始总能量
-100.8729
eV

电子结构

间接带隙
0.4031
eV
直接带隙
0.4031
eV
费米能级态密度
-0.0338
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

La10Se19 Pr8Se15 LaPrSe3 Cu

计算时间

2023-01-20 03:45:06.847701

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: agm005155945).

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 agm005155945
data_agm005155945
_cell_length_a     4.14539
_cell_length_b     9.49557
_cell_length_c     12.17253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.60804
_cell_volume       467.59089
_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 0.80408 0.60815 0.50988 1.00000
  La2 La 0.19592 0.39185 0.00988 1.00000
  Pr1 Pr 0.88489 0.76978 0.81042 1.00000
  Pr2 Pr 0.10319 0.20639 0.68354 1.00000
  Pr3 Pr 0.11511 0.23022 0.31042 1.00000
  Pr4 Pr 0.89681 0.79361 0.18354 1.00000
  Cu1 Cu 0.56317 0.12633 0.95374 1.00000
  Cu2 Cu 0.43683 0.87367 0.45374 1.00000
  Se1 Se 0.36055 0.72111 0.00170 1.00000
  Se2 Se 0.67691 0.35381 0.83873 1.00000
  Se3 Se 0.49895 0.99791 0.77935 1.00000
  Se4 Se 0.29267 0.58533 0.68650 1.00000
  Se5 Se 0.95706 0.91411 0.56010 1.00000
  Se6 Se 0.63945 0.27889 0.50170 1.00000
  Se7 Se 0.32309 0.64619 0.33873 1.00000
  Se8 Se 0.50105 0.00209 0.27935 1.00000
  Se9 Se 0.70733 0.41467 0.18650 1.00000
  Se10 Se 0.04294 0.08589 0.06010 1.00000
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