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Ca5Tl3Sb8

Alexandria ALEX

Alex-ID: agm009200357 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ca5Tl3Sb8
Alex-ID
agm009200357
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
482.85
ų
晶胞参数 a
6.7410
Å
晶胞参数 b
8.4634
Å
晶胞参数 c
8.4634
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5Tl3Sb8
Ca
5.00 · 31.3%
Tl
3.00 · 18.8%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0728
eV/atom
形成能
-0.5072
eV/atom
校正后总能量
-58.2035
eV
原始总能量
-58.2035
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0054
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_37_spg123

分解产物

CaSb2 Tl2Sb CaSb

计算时间

2024-03-10 05:20:31.706950

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: agm009200357).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009200357
data_agm009200357
_cell_length_a     6.74097
_cell_length_b     8.46345
_cell_length_c     8.46340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.85309
_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
  Ca1 Ca 0.50000 0.50000 0.49922 1.00000
  Ca2 Ca 0.50000 0.50000 0.00012 1.00000
  Ca3 Ca 0.50000 0.00000 0.99906 1.00000
  Ca4 Ca 0.50000 0.00000 0.50007 1.00000
  Ca5 Ca 0.00000 0.50000 0.49833 1.00000
  Tl1 Tl 0.00000 0.50000 0.00002 1.00000
  Tl2 Tl 0.00000 0.00000 0.50043 1.00000
  Tl3 Tl 0.00000 0.00000 0.00071 1.00000
  Sb1 Sb 0.71774 0.74546 0.25470 1.00000
  Sb2 Sb 0.71767 0.74442 0.74458 1.00000
  Sb3 Sb 0.71767 0.25558 0.74458 1.00000
  Sb4 Sb 0.71774 0.25454 0.25470 1.00000
  Sb5 Sb 0.28233 0.25558 0.74458 1.00000
  Sb6 Sb 0.28226 0.25454 0.25470 1.00000
  Sb7 Sb 0.28226 0.74546 0.25470 1.00000
  Sb8 Sb 0.28233 0.74442 0.74458 1.00000
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