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Sr3LiCa2

Alexandria ALEX

Alex-ID: agm005672105 · 空间群: Cmmm (#65)

基础信息

化学式
Sr3LiCa2
Alex-ID
agm005672105
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
540.32
ų
晶胞参数 a
9.7443
Å
晶胞参数 b
9.7443
Å
晶胞参数 c
9.5528
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.44
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3LiCa2
Sr
6.00 · 50.0%
Li
2.00 · 16.7%
Ca
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0414
eV/atom
形成能
0.0384
eV/atom
校正后总能量
-21.5118
eV
原始总能量
-21.5118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
11.5624
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Li2Ca Sr Ca

计算时间

2023-09-03 01:49:21.259750

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: agm005672105).

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 agm005672105
data_agm005672105
_cell_length_a     9.74426
_cell_length_b     9.74426
_cell_length_c     9.55277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.43742
_cell_volume       540.32481
_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 0.82828 0.17172 0.77507 1.00000
  Sr2 Sr 0.50000 0.50000 0.23976 1.00000
  Sr3 Sr 0.17172 0.82828 0.22493 1.00000
  Sr4 Sr 0.82828 0.17172 0.22493 1.00000
  Sr5 Sr 0.17172 0.82828 0.77507 1.00000
  Sr6 Sr 0.50000 0.50000 0.76024 1.00000
  Li1 Li 0.34557 0.65443 0.00000 1.00000
  Li2 Li 0.65443 0.34557 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.33241 0.66759 0.50000 1.00000
  Ca4 Ca 0.66759 0.33241 0.50000 1.00000
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