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Rb2Ca(Tl4Cd)3

Alexandria ALEX

Alex-ID: agm004499014 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb2Ca(Tl4Cd)3
Alex-ID
agm004499014
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
655.23
ų
晶胞参数 a
12.0987
Å
晶胞参数 b
12.0987
Å
晶胞参数 c
12.0987
Å
α 角
39.86
°
β 角
39.86
°
γ 角
39.86
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Ca(Tl4Cd)3
Rb
2.00 · 11.1%
Ca
1.00 · 5.6%
Tl
12.00 · 66.7%
Cd
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1424
eV/atom
形成能
0.0362
eV/atom
校正后总能量
-34.4522
eV
原始总能量
-34.4522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
7.8458
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_96_spg166

分解产物

Rb5Tl11Cd2 CaTl3 CaCd6 Tl

计算时间

2022-06-21 11:33:29.964041

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: agm004499014).

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 agm004499014
data_agm004499014
_cell_length_a     12.09868
_cell_length_b     12.09868
_cell_length_c     12.09868
_cell_angle_alpha  39.85793
_cell_angle_beta   39.85793
_cell_angle_gamma  39.85793
_cell_volume       655.23291
_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
  Rb1 Rb 0.65356 0.65356 0.65356 1.00000
  Rb2 Rb 0.34644 0.34644 0.34644 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.41538 0.41538 0.81382 1.00000
  Tl2 Tl 0.93579 0.93579 0.35236 1.00000
  Tl3 Tl 0.35236 0.93579 0.93579 1.00000
  Tl4 Tl 0.81382 0.41538 0.41538 1.00000
  Tl5 Tl 0.93579 0.35236 0.93579 1.00000
  Tl6 Tl 0.41538 0.81382 0.41538 1.00000
  Tl7 Tl 0.58462 0.58462 0.18618 1.00000
  Tl8 Tl 0.06421 0.06421 0.64764 1.00000
  Tl9 Tl 0.64764 0.06421 0.06421 1.00000
  Tl10 Tl 0.18618 0.58462 0.58462 1.00000
  Tl11 Tl 0.06421 0.64764 0.06421 1.00000
  Tl12 Tl 0.58462 0.18618 0.58462 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
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