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Te8(RuPt)3

Alexandria ALEX

Alex-ID: agm009709290 · 空间群: R-3m (#166)

基础信息

化学式
Te8(RuPt)3
Alex-ID
agm009709290
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
344.57
ų
晶胞参数 a
7.9203
Å
晶胞参数 b
7.9203
Å
晶胞参数 c
7.9203
Å
α 角
59.16
°
β 角
59.16
°
γ 角
59.16
°

组成

元素组成(原子分数)
组成信息
化学式
Te8(RuPt)3
Te
8.00 · 57.1%
Ru
3.00 · 21.4%
Pt
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-0.2206
eV/atom
校正后总能量
-74.3139
eV
原始总能量
-74.3139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
8.4637
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_49_spg166

分解产物

Te4Pt3 Te2Ru Ru

计算时间

2024-03-31 22:58:34

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: agm009709290).

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 agm009709290
data_agm009709290
_cell_length_a     7.92031
_cell_length_b     7.92031
_cell_length_c     7.92031
_cell_angle_alpha  59.15645
_cell_angle_beta   59.15645
_cell_angle_gamma  59.15645
_cell_volume       344.57242
_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 0.23954 0.23954 0.23954 1.00000
  Te2 Te 0.24390 0.24390 0.77971 1.00000
  Te3 Te 0.24390 0.77971 0.24390 1.00000
  Te4 Te 0.77971 0.24390 0.24390 1.00000
  Te5 Te 0.76046 0.76046 0.76046 1.00000
  Te6 Te 0.75610 0.75610 0.22029 1.00000
  Te7 Te 0.75610 0.22029 0.75610 1.00000
  Te8 Te 0.22029 0.75610 0.75610 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.62650 0.62650 0.62650 1.00000
  Pt2 Pt 0.37350 0.37350 0.37350 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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