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LaAgPd

Alexandria ALEX

Alex-ID: agm017487538 · 空间群: P2_1/m (#11)

基础信息

化学式
LaAgPd
Alex-ID
agm017487538
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
415.55
ų
晶胞参数 a
7.5598
Å
晶胞参数 b
4.1929
Å
晶胞参数 c
13.1105
Å
α 角
90.00
°
β 角
89.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaAgPd
La
6.00 · 33.3%
Ag
6.00 · 33.3%
Pd
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-0.6106
eV/atom
校正后总能量
-88.8191
eV
原始总能量
-88.8191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
8.9214
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

LaAgPd

计算时间

2024-12-20 06:50:56

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: agm017487538).

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 agm017487538
data_agm017487538
_cell_length_a     7.55982
_cell_length_b     4.19287
_cell_length_c     13.11046
_cell_angle_alpha  90.00000
_cell_angle_beta   89.53160
_cell_angle_gamma  90.00000
_cell_volume       415.55302
_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 0.05808 0.75000 0.62405 1.00000
  La2 La 0.43517 0.25000 0.28639 1.00000
  La3 La 0.56483 0.75000 0.71361 1.00000
  La4 La 0.16946 0.75000 0.91712 1.00000
  La5 La 0.94192 0.25000 0.37595 1.00000
  La6 La 0.83054 0.25000 0.08288 1.00000
  Ag1 Ag 0.50936 0.25000 0.91658 1.00000
  Ag2 Ag 0.37996 0.25000 0.54039 1.00000
  Ag3 Ag 0.11686 0.75000 0.20281 1.00000
  Ag4 Ag 0.62004 0.75000 0.45961 1.00000
  Ag5 Ag 0.88314 0.25000 0.79719 1.00000
  Ag6 Ag 0.49064 0.75000 0.08342 1.00000
  Pd1 Pd 0.23742 0.25000 0.07469 1.00000
  Pd2 Pd 0.73765 0.75000 0.24931 1.00000
  Pd3 Pd 0.23536 0.75000 0.41597 1.00000
  Pd4 Pd 0.76258 0.75000 0.92531 1.00000
  Pd5 Pd 0.76464 0.25000 0.58403 1.00000
  Pd6 Pd 0.26235 0.25000 0.75069 1.00000
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