Ba2Sr4La3(SbO6)3

Alexandria ALEX

Alex-ID: agm010147239 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba2Sr4La3(SbO6)3

Alex-ID

agm010147239

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

477.29

Å³

晶胞参数 a

6.0339

晶胞参数 b

6.1282

晶胞参数 c

13.5290

α 角

102.10

β 角

102.31

γ 角

90.25

组成

元素组成（原子分数）

组成信息

化学式

Ba2Sr4La3(SbO6)3

2.00 · 6.7%

4.00 · 13.3%

3.00 · 10.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0150

eV/atom

形成能

-3.0301

eV/atom

校正后总能量

-217.9050

原始总能量

-205.2637

电子结构

间接带隙

3.6135

直接带隙

3.6618

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D4E18_2_spg1

分解产物

Sr2LaSbO6 Ba2LaSbO6

计算时间

2024-06-24 11:35:16.977928

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: agm010147239).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010147239
data_agm010147239
_cell_length_a     6.03389
_cell_length_b     6.12825
_cell_length_c     13.52896
_cell_angle_alpha  102.09533
_cell_angle_beta   102.30626
_cell_angle_gamma  90.25082
_cell_volume       477.28719
_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 0.08479 0.08570 0.66913 1.00000
  Ba2 Ba 0.42040 0.42668 0.33605 1.00000
  Sr1 Sr 0.25567 0.22800 0.99582 1.00000
  Sr2 Sr 0.58107 0.56941 0.66094 1.00000
  Sr3 Sr 0.92146 0.90226 0.32420 1.00000
  Sr4 Sr 0.74078 0.77288 0.00395 1.00000
  La1 La 0.83731 0.33607 0.16431 1.00000
  La2 La 0.16098 0.66286 0.83488 1.00000
  La3 La 0.50300 0.00137 0.50012 1.00000
  Sb1 Sb 0.00044 0.49878 0.50012 1.00000
  Sb2 Sb 0.33639 0.83312 0.16418 1.00000
  Sb3 Sb 0.66263 0.16829 0.83607 1.00000
  O1 O 0.05143 0.00892 0.15908 1.00000
  O2 O 0.38015 0.34513 0.83802 1.00000
  O3 O 0.72598 0.68679 0.50335 1.00000
  O4 O 0.95888 0.48023 0.34583 1.00000
  O5 O 0.31196 0.81056 0.01147 1.00000
  O6 O 0.62627 0.15394 0.68242 1.00000
  O7 O 0.27980 0.31700 0.50745 1.00000
  O8 O 0.62362 0.66059 0.17081 1.00000
  O9 O 0.94548 0.99054 0.84315 1.00000
  O10 O 0.35838 0.87222 0.31872 1.00000
  O11 O 0.68397 0.18263 0.98824 1.00000
  O12 O 0.02447 0.53218 0.65452 1.00000
  O13 O 0.85609 0.45711 0.86786 1.00000
  O14 O 0.21058 0.77237 0.52437 1.00000
  O15 O 0.53671 0.11481 0.18939 1.00000
  O16 O 0.14743 0.54291 0.13580 1.00000
  O17 O 0.46878 0.87578 0.80191 1.00000
  O18 O 0.80508 0.21087 0.46783 1.00000

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