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Tl2CdSiO4

Alexandria ALEX

Alex-ID: agm004763409 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Tl2CdSiO4
Alex-ID
agm004763409
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
341.44
ų
晶胞参数 a
5.6052
Å
晶胞参数 b
6.3000
Å
晶胞参数 c
11.1541
Å
α 角
83.58
°
β 角
75.45
°
γ 角
63.59
°

组成

元素组成（原子分数）
组成信息
化学式
Tl2CdSiO4
Tl
4.00 · 25.0%
Cd
2.00 · 12.5%
Si
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2344
eV/atom
形成能
-1.7227
eV/atom
校正后总能量
-89.3875
eV
原始总能量
-83.7692
eV

电子结构

间接带隙
1.7756
eV
直接带隙
1.9580
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Cd3SiO5 Tl6Si2O7

计算时间

2022-07-19 03:00:34.682023

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: agm004763409).

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 agm004763409
data_agm004763409
_cell_length_a     5.60524
_cell_length_b     6.29995
_cell_length_c     11.15407
_cell_angle_alpha  83.58217
_cell_angle_beta   75.44767
_cell_angle_gamma  63.58540
_cell_volume       341.44212
_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 0.19052 1.00000 0.61896 1.00000
  Tl2 Tl 0.80948 0.00000 0.38104 1.00000
  Tl3 Tl 0.55948 0.50000 0.88104 1.00000
  Tl4 Tl 0.94052 0.50000 0.11896 1.00000
  Cd1 Cd 0.75000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36970 0.81783 0.07684 1.00000
  O2 O 0.26437 0.18217 0.92316 1.00000
  O3 O 0.81247 0.81783 0.92316 1.00000
  O4 O 0.55346 0.18217 0.07684 1.00000
  O5 O 0.38030 0.68217 0.42316 1.00000
  O6 O 0.48563 0.31783 0.57684 1.00000
  O7 O 0.93753 0.68217 0.57684 1.00000
  O8 O 0.19654 0.31783 0.42316 1.00000
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