ScTl2(GeO3)2

Alexandria ALEX

Alex-ID: agm004569740 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

ScTl2(GeO3)2

Alex-ID

agm004569740

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

165.85

Å³

晶胞参数 a

5.8807

晶胞参数 b

5.7164

晶胞参数 c

6.9209

α 角

118.47

β 角

90.00

γ 角

120.96

组成

元素组成（原子分数）

组成信息

化学式

ScTl2(GeO3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2208

eV/atom

形成能

-2.0018

eV/atom

校正后总能量

-72.0684

原始总能量

-67.8546

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.0424

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_379_spg12

分解产物

Tl8Ge5O14 Sc2GeO5 Ge

计算时间

2022-06-24 19:40:53.965005

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: agm004569740).

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

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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 agm004569740
data_agm004569740
_cell_length_a     5.88075
_cell_length_b     5.71636
_cell_length_c     6.92086
_cell_angle_alpha  118.47186
_cell_angle_beta   90.00000
_cell_angle_gamma  120.95595
_cell_volume       165.84657
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.70034 0.40067 0.17560 1.00000
  Tl2 Tl 0.29966 0.59933 0.82440 1.00000
  Ge1 Ge 0.96236 0.92471 0.79396 1.00000
  Ge2 Ge 0.03764 0.07529 0.20604 1.00000
  O1 O 0.74677 0.49354 0.59545 1.00000
  O2 O 0.17965 0.88264 0.24736 1.00000
  O3 O 0.29701 0.11736 0.75264 1.00000
  O4 O 0.82035 0.11736 0.75264 1.00000
  O5 O 0.70299 0.88264 0.24736 1.00000
  O6 O 0.25323 0.50646 0.40455 1.00000

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