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Zr2Tl3CuSe6

Alexandria ALEX

Alex-ID: agm004635553 · 空间群: C2/m (#12)

基础信息

化学式
Zr2Tl3CuSe6
Alex-ID
agm004635553
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
312.66
ų
晶胞参数 a
6.8206
Å
晶胞参数 b
6.8206
Å
晶胞参数 c
8.0909
Å
α 角
97.97
°
β 角
97.97
°
γ 角
120.14
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Tl3CuSe6
Zr
2.00 · 16.7%
Tl
3.00 · 25.0%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0899
eV/atom
形成能
-0.7840
eV/atom
校正后总能量
-58.7067
eV
原始总能量
-58.7067
eV

电子结构

间接带隙
0.3893
eV
直接带隙
0.7044
eV
费米能级态密度
-0.1193
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_221_spg12

分解产物

Zr3Tl2(CuSe4)2 Zr(TlSe)4

计算时间

2022-06-27 04:17:22.368300

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: agm004635553).

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 agm004635553
data_agm004635553
_cell_length_a     6.82058
_cell_length_b     6.82058
_cell_length_c     8.09088
_cell_angle_alpha  97.97344
_cell_angle_beta   97.97344
_cell_angle_gamma  120.14154
_cell_volume       312.66449
_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
  Zr1 Zr 0.33381 0.66619 0.00000 1.00000
  Zr2 Zr 0.66619 0.33381 0.00000 1.00000
  Tl1 Tl 0.16744 0.83256 0.50000 1.00000
  Tl2 Tl 0.83256 0.16744 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93582 0.60154 0.80490 1.00000
  Se2 Se 0.73304 0.73304 0.19152 1.00000
  Se3 Se 0.06418 0.39846 0.19510 1.00000
  Se4 Se 0.60154 0.93582 0.80490 1.00000
  Se5 Se 0.26696 0.26696 0.80848 1.00000
  Se6 Se 0.39846 0.06418 0.19510 1.00000
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