导航

HEAS Data Platform · 材料科学计算数据库

LiLa2IrAu

Alexandria ALEX

Alex-ID: agm040698980 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LiLa2IrAu
Alex-ID
agm040698980
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
248.18
ų
晶胞参数 a
7.6523
Å
晶胞参数 b
4.3389
Å
晶胞参数 c
7.8980
Å
α 角
90.00
°
β 角
108.84
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiLa2IrAu
Li
2.00 · 20.0%
La
4.00 · 40.0%
Ir
2.00 · 20.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-0.6464
eV/atom
校正后总能量
-54.2781
eV
原始总能量
-54.2781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
7.8734
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1539_spg11

分解产物

La4Ir2Au La2IrAu Li3Au

计算时间

2025-03-01 07:51:00

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: agm040698980).

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 agm040698980
data_agm040698980
_cell_length_a     7.65227
_cell_length_b     4.33886
_cell_length_c     7.89800
_cell_angle_alpha  90.00000
_cell_angle_beta   108.84341
_cell_angle_gamma  90.00000
_cell_volume       248.17612
_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 0.64802 0.75000 0.55327 1.00000
  Li2 Li 0.35198 0.25000 0.44673 1.00000
  La1 La 0.64894 0.25000 0.89224 1.00000
  La2 La 0.03769 0.25000 0.72444 1.00000
  La3 La 0.35106 0.75000 0.10776 1.00000
  La4 La 0.96231 0.75000 0.27556 1.00000
  Ir1 Ir 0.88893 0.75000 0.87790 1.00000
  Ir2 Ir 0.11107 0.25000 0.12210 1.00000
  Au1 Au 0.33153 0.75000 0.67024 1.00000
  Au2 Au 0.66847 0.25000 0.32976 1.00000
获取直接链接