Ba2Sr4Tm3(SbO6)3

Alexandria ALEX

Alex-ID: agm010147769 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba2Sr4Tm3(SbO6)3

Alex-ID

agm010147769

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

436.44

Å³

晶胞参数 a

5.9109

晶胞参数 b

5.9109

晶胞参数 c

14.4391

α 角

89.59

β 角

89.59

γ 角

59.90

组成

元素组成（原子分数）

组成信息

化学式

Ba2Sr4Tm3(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

0.0122

eV/atom

形成能

-3.1238

eV/atom

校正后总能量

-219.3483

原始总能量

-206.7070

电子结构

间接带隙

3.4652

直接带隙

3.5057

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D4E18_1_spg8

分解产物

Sr2TmSbO6 Ba2TmSbO6

计算时间

2024-10-15 16:12:09.074908

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: agm010147769).

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 agm010147769
data_agm010147769
_cell_length_a     5.91087
_cell_length_b     5.91087
_cell_length_c     14.43909
_cell_angle_alpha  89.58540
_cell_angle_beta   89.58540
_cell_angle_gamma  59.90082
_cell_volume       436.43940
_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 0.33402 0.33402 0.08370 1.00000
  Ba2 Ba 0.66624 0.66624 0.41618 1.00000
  Sr1 Sr 0.00676 0.00676 0.75259 1.00000
  Sr2 Sr 0.99605 0.99605 0.24796 1.00000
  Sr3 Sr 0.32928 0.32928 0.58153 1.00000
  Sr4 Sr 0.66305 0.66305 0.91291 1.00000
  Tm1 Tm 0.66632 0.66632 0.16543 1.00000
  Tm2 Tm 0.00009 0.00009 0.50284 1.00000
  Tm3 Tm 0.33356 0.33356 0.83134 1.00000
  Sb1 Sb 0.00074 0.00074 0.99778 1.00000
  Sb2 Sb 0.33237 0.33237 0.33421 1.00000
  Sb3 Sb 0.66663 0.66663 0.66818 1.00000
  O1 O 0.50654 0.50654 0.26856 1.00000
  O2 O 0.84868 0.84868 0.61270 1.00000
  O3 O 0.17699 0.17699 0.93645 1.00000
  O4 O 0.82025 0.82025 0.05562 1.00000
  O5 O 0.15192 0.15192 0.39097 1.00000
  O6 O 0.48286 0.48286 0.72067 1.00000
  O7 O 0.82624 0.29525 0.08990 1.00000
  O8 O 0.16023 0.62874 0.42599 1.00000
  O9 O 0.48006 0.95622 0.76049 1.00000
  O10 O 0.02860 0.52220 0.24676 1.00000
  O11 O 0.36833 0.86071 0.57934 1.00000
  O12 O 0.70394 0.18712 0.90770 1.00000
  O13 O 0.52220 0.02860 0.24676 1.00000
  O14 O 0.86071 0.36833 0.57934 1.00000
  O15 O 0.18712 0.70394 0.90770 1.00000
  O16 O 0.29525 0.82624 0.08990 1.00000
  O17 O 0.62874 0.16023 0.42599 1.00000
  O18 O 0.95622 0.48006 0.76049 1.00000

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