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TlZnPdO4

Alexandria ALEX

Alex-ID: agm005060656 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TlZnPdO4
Alex-ID
agm005060656
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
186.82
ų
晶胞参数 a
6.4886
Å
晶胞参数 b
6.3882
Å
晶胞参数 c
6.4647
Å
α 角
120.40
°
β 角
90.00
°
γ 角
120.52
°

组成

元素组成（原子分数）
组成信息
化学式
TlZnPdO4
Tl
2.00 · 14.3%
Zn
2.00 · 14.3%
Pd
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1592
eV/atom
形成能
-1.0770
eV/atom
校正后总能量
-72.4182
eV
原始总能量
-66.7998
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
5.9152
总磁矩
0.0050
μB

其他信息

原型 ID

ABCD4_651_spg74

分解产物

TlPd3O4 Tl2Pd2O7 Tl2O3 ZnO

计算时间

2022-07-16 10:01:59.843411

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: agm005060656).

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 agm005060656
data_agm005060656
_cell_length_a     6.48865
_cell_length_b     6.38824
_cell_length_c     6.46472
_cell_angle_alpha  120.39683
_cell_angle_beta   90.00000
_cell_angle_gamma  120.52129
_cell_volume       186.82265
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.88278 0.76556 0.13278 1.00000
  Zn2 Zn 0.11722 0.23444 0.86722 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75688 0.51377 0.73414 1.00000
  O2 O 0.26849 0.03598 0.26799 1.00000
  O3 O 0.76748 0.03597 0.26799 1.00000
  O4 O 0.75688 0.51377 0.27963 1.00000
  O5 O 0.24312 0.48623 0.72037 1.00000
  O6 O 0.73151 0.96402 0.73201 1.00000
  O7 O 0.23252 0.96403 0.73201 1.00000
  O8 O 0.24312 0.48623 0.26586 1.00000
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