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Ba2Sr7Ca3

Alexandria ALEX

Alex-ID: agm005598403 · 空间群: P2/m (#10)

基础信息

化学式
Ba2Sr7Ca3
Alex-ID
agm005598403
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
647.50
ų
晶胞参数 a
4.1435
Å
晶胞参数 b
7.2477
Å
晶胞参数 c
23.1750
Å
α 角
111.51
°
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
Ba2Sr7Ca3
Ba
2.00 · 16.7%
Sr
7.00 · 58.3%
Ca
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0747
eV/atom
形成能
0.0747
eV/atom
校正后总能量
-20.7820
eV
原始总能量
-20.7820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
16.2837
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C7_138_spg10

分解产物

Ba15Sr Sr Ca

计算时间

2023-06-13 05:17:14.262542

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: agm005598403).

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 agm005598403
data_agm005598403
_cell_length_a     4.14355
_cell_length_b     7.24768
_cell_length_c     23.17497
_cell_angle_alpha  111.50896
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.50301
_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
  Ba1 Ba 0.50000 0.55627 0.33810 1.00000
  Ba2 Ba 0.50000 0.44373 0.66190 1.00000
  Sr1 Sr 0.50000 0.20517 0.46179 1.00000
  Sr2 Sr 0.50000 0.79483 0.53821 1.00000
  Sr3 Sr 0.00000 0.51456 0.15864 1.00000
  Sr4 Sr 0.00000 0.00000 0.00000 1.00000
  Sr5 Sr 0.00000 0.48544 0.84136 1.00000
  Sr6 Sr 0.50000 0.98626 0.84252 1.00000
  Sr7 Sr 0.50000 0.01374 0.15748 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.01862 0.30513 1.00000
  Ca3 Ca 0.00000 0.98138 0.69487 1.00000
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