BaCa3Tb2(SbO6)2

Alexandria ALEX

Alex-ID: agm010789322 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaCa3Tb2(SbO6)2

Alex-ID

agm010789322

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

281.71

Å³

晶胞参数 a

5.6989

晶胞参数 b

5.9504

晶胞参数 c

8.3077

α 角

90.01

β 角

89.96

γ 角

90.36

组成

元素组成（原子分数）

组成信息

化学式

BaCa3Tb2(SbO6)2

1.00 · 5.0%

3.00 · 15.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0373

eV/atom

形成能

-3.0694

eV/atom

校正后总能量

-146.3255

原始总能量

-137.8980

电子结构

间接带隙

3.4865

直接带隙

3.6389

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E12_28_spg1

分解产物

Ca2TbSbO6 Ba2TbSbO6

计算时间

2024-05-09 00:59:47.518184

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: agm010789322).

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 agm010789322
data_agm010789322
_cell_length_a     5.69889
_cell_length_b     5.95036
_cell_length_c     8.30768
_cell_angle_alpha  90.00610
_cell_angle_beta   89.95545
_cell_angle_gamma  90.36114
_cell_volume       281.71138
_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 0.49597 0.46801 0.74671 1.00000
  Ca1 Ca 0.98309 0.04473 0.24784 1.00000
  Ca2 Ca 0.99828 0.49754 0.49125 1.00000
  Ca3 Ca 0.50140 0.01104 0.00309 1.00000
  Tb1 Tb 0.51968 0.56816 0.23543 1.00000
  Tb2 Tb 0.01945 0.95086 0.74111 1.00000
  Sb1 Sb 0.48998 0.00575 0.49035 1.00000
  Sb2 Sb 0.01068 0.49613 0.00958 1.00000
  O1 O 0.15338 0.19577 0.93361 1.00000
  O2 O 0.65717 0.28981 0.42204 1.00000
  O3 O 0.81591 0.76814 0.07679 1.00000
  O4 O 0.28275 0.75215 0.56602 1.00000
  O5 O 0.63574 0.02691 0.71890 1.00000
  O6 O 0.13671 0.42967 0.23284 1.00000
  O7 O 0.37589 0.93991 0.26665 1.00000
  O8 O 0.94416 0.57098 0.77660 1.00000
  O9 O 0.20330 0.18209 0.55892 1.00000
  O10 O 0.71563 0.32423 0.06275 1.00000
  O11 O 0.75708 0.79999 0.43344 1.00000
  O12 O 0.30377 0.67812 0.98609 1.00000

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