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Ca3MgPb12

Alexandria ALEX

Alex-ID: agm005919782 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ca3MgPb12
Alex-ID
agm005919782
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
480.43
ų
晶胞参数 a
4.9406
Å
晶胞参数 b
4.9406
Å
晶胞参数 c
19.6818
Å
α 角
90.00
°
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
Ca3MgPb12
Ca
3.00 · 18.8%
Mg
1.00 · 6.3%
Pb
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-0.2301
eV/atom
校正后总能量
-55.7822
eV
原始总能量
-55.7822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
8.9559
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

MgPb CaPb3 Pb

计算时间

2023-07-22 04:02:34.141289

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: agm005919782).

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 agm005919782
data_agm005919782
_cell_length_a     4.94061
_cell_length_b     4.94061
_cell_length_c     19.68181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.42656
_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
  Ca1 Ca 0.00000 0.00000 0.25070 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.74930 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.24654 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.75346 1.00000
  Pb5 Pb 0.50000 0.00000 0.12028 1.00000
  Pb6 Pb 0.50000 0.00000 0.37407 1.00000
  Pb7 Pb 0.50000 0.00000 0.62593 1.00000
  Pb8 Pb 0.50000 0.00000 0.87972 1.00000
  Pb9 Pb 0.00000 0.50000 0.12028 1.00000
  Pb10 Pb 0.00000 0.50000 0.37407 1.00000
  Pb11 Pb 0.00000 0.50000 0.62593 1.00000
  Pb12 Pb 0.00000 0.50000 0.87972 1.00000
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