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CaTl(CO3)2

Alexandria ALEX

Alex-ID: agm004945127 · 空间群: C2/c (#15)

基础信息

化学式
CaTl(CO3)2
Alex-ID
agm004945127
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
277.27
ų
晶胞参数 a
6.6637
Å
晶胞参数 b
6.6637
Å
晶胞参数 c
6.6887
Å
α 角
100.83
°
β 角
100.83
°
γ 角
102.01
°

组成

元素组成(原子分数)
组成信息
化学式
CaTl(CO3)2
Ca
2.00 · 10.0%
Tl
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
-2.0737
eV/atom
校正后总能量
-146.6044
eV
原始总能量
-138.1769
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
2.2355
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_490_spg15

分解产物

Tl2O3 CaTl2(CO3)2 CaCO3 CO2

计算时间

2022-07-21 20:30:44.734338

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: agm004945127).

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 agm004945127
data_agm004945127
_cell_length_a     6.66373
_cell_length_b     6.66373
_cell_length_c     6.68875
_cell_angle_alpha  100.82741
_cell_angle_beta   100.82741
_cell_angle_gamma  102.01041
_cell_volume       277.26640
_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 0.59413 0.40587 0.25000 1.00000
  Ca2 Ca 0.40587 0.59413 0.75000 1.00000
  Tl1 Tl 0.11985 0.88015 0.25000 1.00000
  Tl2 Tl 0.88015 0.11985 0.75000 1.00000
  C1 C 0.38819 0.10339 0.75415 1.00000
  C2 C 0.89661 0.61181 0.74585 1.00000
  C3 C 0.61181 0.89661 0.24585 1.00000
  C4 C 0.10339 0.38819 0.25415 1.00000
  O1 O 0.95752 0.48933 0.24855 1.00000
  O2 O 0.51067 0.04248 0.25145 1.00000
  O3 O 0.04248 0.51067 0.75145 1.00000
  O4 O 0.48933 0.95752 0.74855 1.00000
  O5 O 0.06536 0.20249 0.12619 1.00000
  O6 O 0.79751 0.93464 0.37381 1.00000
  O7 O 0.93464 0.79751 0.87381 1.00000
  O8 O 0.20249 0.06536 0.62619 1.00000
  O9 O 0.28839 0.46638 0.37984 1.00000
  O10 O 0.53362 0.71161 0.12016 1.00000
  O11 O 0.71161 0.53362 0.62016 1.00000
  O12 O 0.46638 0.28839 0.87984 1.00000
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