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LiPmSm2Se5

Alexandria ALEX

Alex-ID: agm005156752 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiPmSm2Se5
Alex-ID
agm005156752
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
448.96
ų
晶胞参数 a
4.1421
Å
晶胞参数 b
8.9043
Å
晶胞参数 c
12.5159
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.45
°

组成

元素组成(原子分数)
组成信息
化学式
LiPmSm2Se5
Li
2.00 · 11.1%
Pm
2.00 · 11.1%
Sm
4.00 · 22.2%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0830
eV/atom
形成能
-1.7129
eV/atom
校正后总能量
-97.9613
eV
原始总能量
-97.9613
eV

电子结构

间接带隙
0.7708
eV
直接带隙
0.7708
eV
费米能级态密度
-0.0567
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

LiSmSe2 Sm2Se3 Pm2Se3

计算时间

2023-01-09 16:50:25.290443

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: agm005156752).

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 agm005156752
data_agm005156752
_cell_length_a     4.14213
_cell_length_b     8.90434
_cell_length_c     12.51594
_cell_angle_alpha  90.00022
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44962
_cell_volume       448.96412
_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
  Li1 Li 0.51225 0.02450 0.98317 1.00000
  Li2 Li 0.48775 0.97550 0.48317 1.00000
  Pm1 Pm 0.80469 0.60938 0.50009 1.00000
  Pm2 Pm 0.19531 0.39061 0.00010 1.00000
  Sm1 Sm 0.87730 0.75460 0.79547 1.00000
  Sm2 Sm 0.10879 0.21758 0.68437 1.00000
  Sm3 Sm 0.12270 0.24540 0.29547 1.00000
  Sm4 Sm 0.89121 0.78242 0.18437 1.00000
  Se1 Se 0.36355 0.72710 0.99892 1.00000
  Se2 Se 0.69175 0.38349 0.83563 1.00000
  Se3 Se 0.50153 0.00307 0.78582 1.00000
  Se4 Se 0.28820 0.57641 0.66460 1.00000
  Se5 Se 0.95645 0.91289 0.57590 1.00000
  Se6 Se 0.63645 0.27290 0.49891 1.00000
  Se7 Se 0.30826 0.61651 0.33563 1.00000
  Se8 Se 0.49846 0.99693 0.28582 1.00000
  Se9 Se 0.71180 0.42359 0.16460 1.00000
  Se10 Se 0.04355 0.08711 0.07590 1.00000
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