Ba3Sc(HgO3)2

Alexandria ALEX

Alex-ID: agm004664652 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ba3Sc(HgO3)2

Alex-ID

agm004664652

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

229.07

Å³

晶胞参数 a

6.1781

晶胞参数 b

6.1781

晶胞参数 c

6.9300

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Sc(HgO3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.2745

eV/atom

形成能

-2.2605

eV/atom

校正后总能量

-69.6970

原始总能量

-65.4833

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.3303

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_27_spg164

分解产物

Ba3Sc2O6 BaHgO2 Hg

计算时间

2022-06-28 13:58:12.036476

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: agm004664652).

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 agm004664652
data_agm004664652
_cell_length_a     6.17811
_cell_length_b     6.17811
_cell_length_c     6.93004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.07495
_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 0.33333 0.66667 0.61984 1.00000
  Ba2 Ba 0.66667 0.33333 0.38016 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.86455 1.00000
  Hg2 Hg 0.33333 0.66667 0.13545 1.00000
  O1 O 0.68037 0.84019 0.32063 1.00000
  O2 O 0.15981 0.31963 0.32063 1.00000
  O3 O 0.15981 0.84019 0.32063 1.00000
  O4 O 0.84019 0.68037 0.67937 1.00000
  O5 O 0.31963 0.15981 0.67937 1.00000
  O6 O 0.84019 0.15981 0.67937 1.00000

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