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Ba5(Sr6Ac)2

Alexandria ALEX

Alex-ID: agm005649060 · 空间群: C2/m (#12)

基础信息

化学式
Ba5(Sr6Ac)2
Alex-ID
agm005649060
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
1,129.13
ų
晶胞参数 a
9.3059
Å
晶胞参数 b
10.3539
Å
晶胞参数 c
13.1178
Å
α 角
66.76
°
β 角
77.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5(Sr6Ac)2
Ba
5.00 · 26.3%
Sr
12.00 · 63.2%
Ac
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1808
eV/atom
形成能
0.1808
eV/atom
校正后总能量
-34.6689
eV
原始总能量
-34.6689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
25.5216
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B5C12_240_spg12

分解产物

Ba15Sr Sr Ac

计算时间

2023-06-28 01:11:02.192931

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: agm005649060).

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 agm005649060
data_agm005649060
_cell_length_a     9.30586
_cell_length_b     10.35393
_cell_length_c     13.11777
_cell_angle_alpha  66.75569
_cell_angle_beta   77.59127
_cell_angle_gamma  90.00000
_cell_volume       1129.12849
_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 0.29217 0.80020 0.39960 1.00000
  Ba2 Ba 0.70933 0.75078 0.49843 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.29067 0.24922 0.50157 1.00000
  Ba5 Ba 0.70783 0.19980 0.60040 1.00000
  Sr1 Sr 0.93481 0.91785 0.16431 1.00000
  Sr2 Sr 0.98229 0.86236 0.66766 1.00000
  Sr3 Sr 0.98229 0.46998 0.66766 1.00000
  Sr4 Sr 0.38230 0.82725 0.75410 1.00000
  Sr5 Sr 0.38230 0.41864 0.75410 1.00000
  Sr6 Sr 0.31808 0.44631 0.10738 1.00000
  Sr7 Sr 0.68192 0.55369 0.89262 1.00000
  Sr8 Sr 0.61770 0.17275 0.24590 1.00000
  Sr9 Sr 0.61770 0.58136 0.24590 1.00000
  Sr10 Sr 0.01771 0.13764 0.33234 1.00000
  Sr11 Sr 0.01771 0.53002 0.33234 1.00000
  Sr12 Sr 0.06519 0.08215 0.83569 1.00000
  Ac1 Ac 0.00000 0.33059 1.00000 1.00000
  Ac2 Ac 1.00000 0.66941 0.00000 1.00000
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