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CaPr2Pb3

Alexandria ALEX

Alex-ID: agm017252693 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CaPr2Pb3
Alex-ID
agm017252693
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
375.87
ų
晶胞参数 a
9.0935
Å
晶胞参数 b
9.0935
Å
晶胞参数 c
11.5519
Å
α 角
50.50
°
β 角
129.50
°
γ 角
148.37
°

组成

元素组成（原子分数）
组成信息
化学式
CaPr2Pb3
Ca
2.00 · 16.7%
Pr
4.00 · 33.3%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0960
eV/atom
形成能
-0.4954
eV/atom
校正后总能量
-51.3345
eV
原始总能量
-51.3345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
6.3344
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1485_spg15

分解产物

Pr4Pb3 Ca2Pb Pr3Pb4

计算时间

2025-04-13 13:59:58

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: agm017252693).

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 agm017252693
data_agm017252693
_cell_length_a     9.09351
_cell_length_b     9.09351
_cell_length_c     11.55194
_cell_angle_alpha  50.49870
_cell_angle_beta   129.50130
_cell_angle_gamma  148.36891
_cell_volume       375.87463
_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 0.41780 0.58220 0.54147 1.00000
  Ca2 Ca 0.58220 0.41780 0.45853 1.00000
  Pr1 Pr 0.91276 0.08724 0.78076 1.00000
  Pr2 Pr 0.08724 0.91276 0.21924 1.00000
  Pr3 Pr 0.74681 0.25319 0.87447 1.00000
  Pr4 Pr 0.25319 0.74681 0.12553 1.00000
  Pb1 Pb 0.08077 0.91923 0.69850 1.00000
  Pb2 Pb 0.91923 0.08077 0.30150 1.00000
  Pb3 Pb 0.58157 0.41843 0.96809 1.00000
  Pb4 Pb 0.41843 0.58157 0.03191 1.00000
  Pb5 Pb 0.75333 0.24667 0.35697 1.00000
  Pb6 Pb 0.24667 0.75333 0.64303 1.00000
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