Al8Tl3Sb4

Alexandria ALEX

Alex-ID: agm008375073 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Al8Tl3Sb4

Alex-ID

agm008375073

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

767.97

Å³

晶胞参数 a

8.7424

晶胞参数 b

8.7925

晶胞参数 c

11.5516

α 角

84.75

β 角

89.13

γ 角

119.47

组成

元素组成（原子分数）

组成信息

化学式

Al8Tl3Sb4

16.00 · 53.3%

6.00 · 20.0%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.2750

eV/atom

形成能

0.1875

eV/atom

校正后总能量

-101.4814

原始总能量

-101.4814

电子结构

间接带隙

0.0000

直接带隙

0.0243

费米能级态密度

11.3929

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_171_spg2

分解产物

Al Tl AlSb

计算时间

2024-06-28 19:10:04.189347

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: agm008375073).

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 agm008375073
data_agm008375073
_cell_length_a     8.74237
_cell_length_b     8.79252
_cell_length_c     11.55157
_cell_angle_alpha  84.75343
_cell_angle_beta   89.13423
_cell_angle_gamma  119.46873
_cell_volume       767.97157
_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 0.16638 0.83860 0.87581 1.00000
  Al2 Al 0.83362 0.16140 0.12419 1.00000
  Al3 Al 0.17487 0.86686 0.35452 1.00000
  Al4 Al 0.02416 0.26690 0.82357 1.00000
  Al5 Al 0.82513 0.13314 0.64548 1.00000
  Al6 Al 0.97584 0.73310 0.17643 1.00000
  Al7 Al 0.67904 0.84854 0.88943 1.00000
  Al8 Al 0.32096 0.15146 0.11057 1.00000
  Al9 Al 0.31732 0.62747 0.60995 1.00000
  Al10 Al 0.68268 0.37253 0.39005 1.00000
  Al11 Al 0.30371 0.57956 0.84385 1.00000
  Al12 Al 0.47254 0.91961 0.74834 1.00000
  Al13 Al 0.69629 0.42044 0.15615 1.00000
  Al14 Al 0.52746 0.08039 0.25166 1.00000
  Al15 Al 0.12952 0.80106 0.64346 1.00000
  Al16 Al 0.87048 0.19894 0.35654 1.00000
  Tl1 Tl 0.74284 0.69969 0.69244 1.00000
  Tl2 Tl 0.25716 0.30031 0.30756 1.00000
  Tl3 Tl 0.28575 0.19558 0.69877 1.00000
  Tl4 Tl 0.71425 0.80442 0.30123 1.00000
  Tl5 Tl 0.30487 0.65996 0.18713 1.00000
  Tl6 Tl 0.69513 0.34004 0.81287 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Sb3 Sb 0.00000 0.50000 0.50000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
  Sb5 Sb 0.50000 0.00000 0.50000 1.00000
  Sb6 Sb 0.00000 0.00000 0.50000 1.00000
  Sb7 Sb 0.50000 0.50000 0.00000 1.00000
  Sb8 Sb 0.50000 0.50000 0.50000 1.00000

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