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V4Te12PtRh2

Alexandria ALEX

Alex-ID: agm020021066 · 空间群: C2/m (#12)

基础信息

化学式
V4Te12PtRh2
Alex-ID
agm020021066
元素数
4
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
496.90
ų
晶胞参数 a
7.4054
Å
晶胞参数 b
7.4054
Å
晶胞参数 c
20.6832
Å
α 角
68.05
°
β 角
111.95
°
γ 角
151.65
°

组成

元素组成(原子分数)
组成信息
化学式
V4Te12PtRh2
V
4.00 · 21.1%
Te
12.00 · 63.2%
Pt
1.00 · 5.3%
Rh
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0253
eV/atom
形成能
-0.3534
eV/atom
校正后总能量
-101.6800
eV
原始总能量
-101.6800
eV

电子结构

间接带隙
0.0147
eV
直接带隙
0.0432
eV
费米能级态密度
5.1752
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C4D12_32_spg12

分解产物

VTe4Rh Te6Pt2Rh V5Te8 VPt

计算时间

2025-01-22 03:57:38

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: agm020021066).

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 agm020021066
data_agm020021066
_cell_length_a     7.40536
_cell_length_b     7.40536
_cell_length_c     20.68319
_cell_angle_alpha  68.04979
_cell_angle_beta   111.95021
_cell_angle_gamma  151.65454
_cell_volume       496.89616
_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
  V1 V 0.36850 0.63150 0.84323 1.00000
  V2 V 0.63150 0.36850 0.15677 1.00000
  V3 V 0.24434 0.75566 0.59448 1.00000
  V4 V 0.75566 0.24434 0.40552 1.00000
  Te1 Te 0.02276 0.97724 0.88045 1.00000
  Te2 Te 0.97724 0.02276 0.11955 1.00000
  Te3 Te 0.39441 0.60559 0.40978 1.00000
  Te4 Te 0.60559 0.39441 0.59022 1.00000
  Te5 Te 0.85254 0.14746 0.55093 1.00000
  Te6 Te 0.14746 0.85254 0.44907 1.00000
  Te7 Te 0.17553 0.82447 0.76207 1.00000
  Te8 Te 0.82447 0.17553 0.23793 1.00000
  Te9 Te 0.80750 0.19250 0.91842 1.00000
  Te10 Te 0.19250 0.80750 0.08158 1.00000
  Te11 Te 0.39939 0.60061 0.71751 1.00000
  Te12 Te 0.60061 0.39939 0.28249 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.76018 0.23982 0.71080 1.00000
  Rh2 Rh 0.23982 0.76018 0.28920 1.00000
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