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La6PrAg2

Alexandria ALEX

Alex-ID: agm003500501 · 空间群: C2/c (#15)

基础信息

化学式
La6PrAg2
Alex-ID
agm003500501
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
581.72
ų
晶胞参数 a
6.3526
Å
晶胞参数 b
9.7992
Å
晶胞参数 c
9.7992
Å
α 角
73.07
°
β 角
86.33
°
γ 角
86.33
°

组成

元素组成(原子分数)
组成信息
化学式
La6PrAg2
La
12.00 · 66.7%
Pr
2.00 · 11.1%
Ag
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0807
eV/atom
形成能
-0.0391
eV/atom
校正后总能量
-80.8051
eV
原始总能量
-80.8051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0187
eV
费米能级态密度
22.6179
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_645_spg15

分解产物

La3Ag La2Pr LaAg

计算时间

2022-02-23 13:55:49.837889

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: agm003500501).

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 agm003500501
data_agm003500501
_cell_length_a     6.35260
_cell_length_b     9.79918
_cell_length_c     9.79918
_cell_angle_alpha  73.07343
_cell_angle_beta   86.32544
_cell_angle_gamma  86.32544
_cell_volume       581.71531
_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 0.49820 0.67747 0.43801 1.00000
  La2 La 0.00180 0.56199 0.32253 1.00000
  La3 La 0.50180 0.32253 0.56199 1.00000
  La4 La 0.99820 0.43801 0.67747 1.00000
  La5 La 0.67344 0.10947 0.35195 1.00000
  La6 La 0.82656 0.64805 0.89053 1.00000
  La7 La 0.32656 0.89053 0.64805 1.00000
  La8 La 0.17344 0.35195 0.10947 1.00000
  La9 La 0.30555 0.73330 0.04029 1.00000
  La10 La 0.19445 0.95971 0.26670 1.00000
  La11 La 0.69445 0.26670 0.95971 1.00000
  La12 La 0.80555 0.04029 0.73330 1.00000
  Pr1 Pr 0.25000 0.10754 0.89246 1.00000
  Pr2 Pr 0.75000 0.89246 0.10754 1.00000
  Ag1 Ag 0.40015 0.53298 0.79579 1.00000
  Ag2 Ag 0.09985 0.20421 0.46702 1.00000
  Ag3 Ag 0.59985 0.46702 0.20421 1.00000
  Ag4 Ag 0.90015 0.79579 0.53298 1.00000
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