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Tl2C3O4

Alexandria ALEX

Alex-ID: agm005222966 · 空间群: C2 (#5)

基础信息

化学式
Tl2C3O4
Alex-ID
agm005222966
元素数
3
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
330.86
ų
晶胞参数 a
7.5398
Å
晶胞参数 b
7.5398
Å
晶胞参数 c
7.4986
Å
α 角
74.19
°
β 角
74.19
°
γ 角
54.63
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2C3O4
Tl
4.00 · 22.2%
C
6.00 · 33.3%
O
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1657
eV/atom
形成能
-1.1279
eV/atom
校正后总能量
-124.7757
eV
原始总能量
-119.1573
eV

电子结构

间接带隙
2.9724
eV
直接带隙
3.1453
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_227_spg5

分解产物

Tl2CO3 CO2 C

计算时间

2023-05-07 12:52:05.870137

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: agm005222966).

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 agm005222966
data_agm005222966
_cell_length_a     7.53979
_cell_length_b     7.53979
_cell_length_c     7.49863
_cell_angle_alpha  74.18944
_cell_angle_beta   74.18944
_cell_angle_gamma  54.63120
_cell_volume       330.86409
_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 0.13002 0.39216 0.33995 1.00000
  Tl2 Tl 0.60784 0.86998 0.66005 1.00000
  Tl3 Tl 0.24331 0.56836 0.79403 1.00000
  Tl4 Tl 0.43164 0.75669 0.20597 1.00000
  C1 C 0.82697 0.07727 0.03068 1.00000
  C2 C 0.96683 0.03317 0.50000 1.00000
  C3 C 0.92273 0.17303 0.96932 1.00000
  C4 C 0.73959 0.26041 0.50000 1.00000
  C5 C 0.72603 0.95031 0.09887 1.00000
  C6 C 0.04969 0.27397 0.90113 1.00000
  O1 O 0.58171 0.99640 0.24464 1.00000
  O2 O 0.96633 0.85890 0.53378 1.00000
  O3 O 0.79308 0.79804 0.00621 1.00000
  O4 O 0.56827 0.25664 0.57011 1.00000
  O5 O 0.00360 0.41829 0.75536 1.00000
  O6 O 0.74336 0.43173 0.42989 1.00000
  O7 O 0.14110 0.03367 0.46622 1.00000
  O8 O 0.20196 0.20692 0.99379 1.00000
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