AlTl(SO4)2

Alexandria ALEX

Alex-ID: agm079021298 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

AlTl(SO4)2

Alex-ID

agm079021298

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

171.32

Å³

晶胞参数 a

4.7837

晶胞参数 b

4.8954

晶胞参数 c

8.6834

α 角

73.82

β 角

76.85

γ 角

62.01

组成

元素组成（原子分数）

组成信息

化学式

AlTl(SO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-2.2745

eV/atom

校正后总能量

-81.3258

原始总能量

-74.3806

电子结构

间接带隙

4.8466

直接带隙

4.8814

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_195_spg5

分解产物

AlTl(SO4)2

计算时间

2025-01-09 23:36:49

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: agm079021298).

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 agm079021298
data_agm079021298
_cell_length_a     4.78366
_cell_length_b     4.89541
_cell_length_c     8.68343
_cell_angle_alpha  73.81759
_cell_angle_beta   76.84884
_cell_angle_gamma  62.01130
_cell_volume       171.32468
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31015 0.27413 0.18684 1.00000
  S2 S 0.68985 0.72587 0.81316 1.00000
  O1 O 0.24041 0.61648 0.13917 1.00000
  O2 O 0.75959 0.38352 0.86083 1.00000
  O3 O 0.81666 0.80029 0.92801 1.00000
  O4 O 0.18334 0.19971 0.07199 1.00000
  O5 O 0.17895 0.20257 0.35457 1.00000
  O6 O 0.82105 0.79743 0.64543 1.00000
  O7 O 0.66509 0.08695 0.17540 1.00000
  O8 O 0.33491 0.91305 0.82460 1.00000

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