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La3IrPbO

Alexandria ALEX

Alex-ID: agm005038457 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
La3IrPbO
Alex-ID
agm005038457
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
365.43
ų
晶胞参数 a
4.1330
Å
晶胞参数 b
9.4577
Å
晶胞参数 c
9.6887
Å
α 角
105.22
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La3IrPbO
La
6.00 · 50.0%
Ir
2.00 · 16.7%
Pb
2.00 · 16.7%
O
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0679
eV/atom
形成能
-1.5180
eV/atom
校正后总能量
-82.8362
eV
原始总能量
-81.4316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0268
eV
费米能级态密度
7.3848
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_492_spg11

分解产物

LaIr La3IrPb La2PbO2

计算时间

2022-07-09 15:04:03.933995

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: agm005038457).

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 agm005038457
data_agm005038457
_cell_length_a     4.13299
_cell_length_b     9.45775
_cell_length_c     9.68869
_cell_angle_alpha  105.22438
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.42764
_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 0.25000 0.83042 0.46855 1.00000
  La2 La 0.75000 0.87322 0.14788 1.00000
  La3 La 0.75000 0.44595 0.15356 1.00000
  La4 La 0.75000 0.16958 0.53145 1.00000
  La5 La 0.25000 0.55405 0.84644 1.00000
  La6 La 0.25000 0.12678 0.85212 1.00000
  Ir1 Ir 0.25000 0.66158 0.15342 1.00000
  Ir2 Ir 0.75000 0.33842 0.84658 1.00000
  Pb1 Pb 0.75000 0.81101 0.76576 1.00000
  Pb2 Pb 0.25000 0.18899 0.23424 1.00000
  O1 O 0.25000 0.08048 0.59570 1.00000
  O2 O 0.75000 0.91952 0.40430 1.00000
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