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TePd4S

Alexandria ALEX

Alex-ID: agm003735720 · 空间群: C2/c (#15)

基础信息

化学式
TePd4S
Alex-ID
agm003735720
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
225.54
ų
晶胞参数 a
5.1513
Å
晶胞参数 b
5.3035
Å
晶胞参数 c
9.0077
Å
α 角
105.50
°
β 角
104.96
°
γ 角
95.43
°

组成

元素组成(原子分数)
组成信息
化学式
TePd4S
Te
2.00 · 16.7%
Pd
8.00 · 66.7%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1291
eV/atom
形成能
-0.2831
eV/atom
校正后总能量
-59.4778
eV
原始总能量
-58.1509
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
6.2553
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1984_spg15

分解产物

Pd16S7 Te7Pd20 PdS

计算时间

2022-04-19 05:30:01.214730

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: agm003735720).

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 agm003735720
data_agm003735720
_cell_length_a     5.15134
_cell_length_b     5.30353
_cell_length_c     9.00774
_cell_angle_alpha  105.50426
_cell_angle_beta   104.95512
_cell_angle_gamma  95.43379
_cell_volume       225.53728
_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
  Te1 Te 0.38499 0.63499 0.26997 1.00000
  Te2 Te 0.61501 0.36501 0.73003 1.00000
  Pd1 Pd 0.28606 0.91154 0.55815 1.00000
  Pd2 Pd 0.00992 0.77464 0.06102 1.00000
  Pd3 Pd 0.22791 0.35339 0.44185 1.00000
  Pd4 Pd 0.44890 0.71362 0.93898 1.00000
  Pd5 Pd 0.71394 0.08846 0.44185 1.00000
  Pd6 Pd 0.77209 0.64661 0.55815 1.00000
  Pd7 Pd 0.99008 0.22536 0.93898 1.00000
  Pd8 Pd 0.55110 0.28638 0.06102 1.00000
  S1 S 0.85972 0.10972 0.21943 1.00000
  S2 S 0.14028 0.89028 0.78057 1.00000
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