导航

HEAS Data Platform · 材料科学计算数据库

SrCa3Pb2

Alexandria ALEX

Alex-ID: agm037792012 · 空间群: P2_1/m (#11)

基础信息

化学式
SrCa3Pb2
Alex-ID
agm037792012
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
415.75
ų
晶胞参数 a
5.1864
Å
晶胞参数 b
8.2576
Å
晶胞参数 c
9.7082
Å
α 角
89.32
°
β 角
90.01
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
SrCa3Pb2
Sr
2.00 · 16.7%
Ca
6.00 · 50.0%
Pb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.5689
eV/atom
校正后总能量
-37.0515
eV
原始总能量
-37.0515
eV

电子结构

间接带隙
0.1389
eV
直接带隙
0.1389
eV
费米能级态密度
0.1910
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_347_spg11

分解产物

SrCaPb Ca2Pb

计算时间

2025-04-15 04:30:12

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: agm037792012).

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 agm037792012
data_agm037792012
_cell_length_a     5.18642
_cell_length_b     8.25757
_cell_length_c     9.70822
_cell_angle_alpha  89.32435
_cell_angle_beta   90.01256
_cell_angle_gamma  89.96432
_cell_volume       415.74764
_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
  Sr1 Sr 0.24996 0.97876 0.81255 1.00000
  Sr2 Sr 0.75004 0.02124 0.18745 1.00000
  Ca1 Ca 0.75003 0.15887 0.56892 1.00000
  Ca2 Ca 0.24997 0.84113 0.43108 1.00000
  Ca3 Ca 0.74975 0.52284 0.31953 1.00000
  Ca4 Ca 0.25025 0.47716 0.68047 1.00000
  Ca5 Ca 0.24999 0.35097 0.07020 1.00000
  Ca6 Ca 0.75001 0.64903 0.92980 1.00000
  Pb1 Pb 0.24988 0.24943 0.39325 1.00000
  Pb2 Pb 0.75012 0.75057 0.60675 1.00000
  Pb3 Pb 0.74985 0.26102 0.88694 1.00000
  Pb4 Pb 0.25015 0.73898 0.11306 1.00000
获取直接链接