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LiPr2CoHg

Alexandria ALEX

Alex-ID: agm045509385 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LiPr2CoHg
Alex-ID
agm045509385
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
247.42
ų
晶胞参数 a
8.1421
Å
晶胞参数 b
4.0333
Å
晶胞参数 c
8.1099
Å
α 角
90.00
°
β 角
111.72
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiPr2CoHg
Li
2.00 · 20.0%
Pr
4.00 · 40.0%
Co
2.00 · 20.0%
Hg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0185
eV/atom
形成能
-0.2058
eV/atom
校正后总能量
-39.9909
eV
原始总能量
-39.9909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
11.0744
总磁矩
0.9375
μB

其他信息

原型 ID

ABCD2_28_spg11

分解产物

Pr2Co2Hg Pr4CoHg Li3Hg

计算时间

2025-01-21 03:31:52

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: agm045509385).

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 agm045509385
data_agm045509385
_cell_length_a     8.14209
_cell_length_b     4.03326
_cell_length_c     8.10989
_cell_angle_alpha  90.00000
_cell_angle_beta   111.71888
_cell_angle_gamma  90.00000
_cell_volume       247.41597
_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 0.65072 0.75000 0.56808 1.00000
  Li2 Li 0.34928 0.25000 0.43192 1.00000
  Pr1 Pr 0.66119 0.25000 0.90554 1.00000
  Pr2 Pr 0.01919 0.25000 0.70180 1.00000
  Pr3 Pr 0.33881 0.75000 0.09446 1.00000
  Pr4 Pr 0.98081 0.75000 0.29820 1.00000
  Co1 Co 0.94666 0.75000 0.93737 1.00000
  Co2 Co 0.05334 0.25000 0.06263 1.00000
  Hg1 Hg 0.33595 0.75000 0.67509 1.00000
  Hg2 Hg 0.66405 0.25000 0.32491 1.00000
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