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Li4Ca3Pb4

Alexandria ALEX

Alex-ID: agm003381007 · 空间群: Immm (#71)

基础信息

化学式
Li4Ca3Pb4
Alex-ID
agm003381007
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
283.15
ų
晶胞参数 a
4.8029
Å
晶胞参数 b
7.5349
Å
晶胞参数 c
9.0099
Å
α 角
114.72
°
β 角
105.46
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Ca3Pb4
Li
4.00 · 36.4%
Ca
3.00 · 27.3%
Pb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.3931
eV/atom
校正后总能量
-32.8186
eV
原始总能量
-32.8186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0273
eV
费米能级态密度
8.1889
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_73_spg71

分解产物

Li8Pb3 LiCa4Pb5 LiCaPb

计算时间

2022-02-09 04:03:45.170970

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: agm003381007).

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 agm003381007
data_agm003381007
_cell_length_a     4.80289
_cell_length_b     7.53487
_cell_length_c     9.00992
_cell_angle_alpha  114.71739
_cell_angle_beta   105.45810
_cell_angle_gamma  90.00000
_cell_volume       283.15142
_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 0.32411 0.13447 0.64822 1.00000
  Li2 Li 0.67589 0.48625 0.35178 1.00000
  Li3 Li 0.67589 0.86553 0.35178 1.00000
  Li4 Li 0.32411 0.51375 0.64822 1.00000
  Ca1 Ca 0.12790 0.12790 0.25581 1.00000
  Ca2 Ca 0.87210 0.87210 0.74419 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.21281 0.71281 0.42563 1.00000
  Pb2 Pb 0.78719 0.28719 0.57437 1.00000
  Pb3 Pb 0.50000 0.80025 0.00000 1.00000
  Pb4 Pb 0.50000 0.19975 1.00000 1.00000
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