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RbTlC

Alexandria ALEX

Alex-ID: agm003051640 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
RbTlC
Alex-ID
agm003051640
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
359.18
ų
晶胞参数 a
6.4963
Å
晶胞参数 b
4.4964
Å
晶胞参数 c
12.2965
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
RbTlC
Tl
4.00 · 33.3%
C
4.00 · 33.3%
Rb
4.00 · 33.3%

能量与稳定性

凸包上方能量
1.2626
eV/atom
形成能
1.1724
eV/atom
校正后总能量
-36.1623
eV
原始总能量
-36.1623
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2826
eV
费米能级态密度
2.9068
总磁矩
0.4062
μB

其他信息

原型 ID

ABC_229_spg62

分解产物

Rb8Tl11 Rb RbC8

计算时间

2023-03-24 19:56:06.820562

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: agm003051640).

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 agm003051640
data_agm003051640
_cell_length_a     6.49629
_cell_length_b     4.49644
_cell_length_c     12.29651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.18323
_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
  Tl1 Tl 0.07309 0.25000 0.90155 1.00000
  Tl2 Tl 0.42691 0.75000 0.40155 1.00000
  Tl3 Tl 0.92691 0.75000 0.09845 1.00000
  Tl4 Tl 0.57309 0.25000 0.59845 1.00000
  C1 C 0.38146 0.25000 0.42811 1.00000
  C2 C 0.11854 0.75000 0.92811 1.00000
  C3 C 0.61854 0.75000 0.57189 1.00000
  C4 C 0.88146 0.25000 0.07189 1.00000
  Rb1 Rb 0.91362 0.25000 0.35239 1.00000
  Rb2 Rb 0.58638 0.75000 0.85239 1.00000
  Rb3 Rb 0.08638 0.75000 0.64761 1.00000
  Rb4 Rb 0.41362 0.25000 0.14761 1.00000
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