导航

HEAS Data Platform · 材料科学计算数据库

TaV(PdS3)2

Alexandria ALEX

Alex-ID: agm004979880 · 空间群: C2/c (#15)

基础信息

化学式
TaV(PdS3)2
Alex-ID
agm004979880
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
388.02
ų
晶胞参数 a
5.9225
Å
晶胞参数 b
8.1839
Å
晶胞参数 c
8.1839
Å
α 角
81.11
°
β 角
83.88
°
γ 角
83.88
°

组成

元素组成(原子分数)
组成信息
化学式
TaV(PdS3)2
Ta
2.00 · 10.0%
V
2.00 · 10.0%
Pd
4.00 · 20.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1923
eV/atom
形成能
-0.9439
eV/atom
校正后总能量
-131.1221
eV
原始总能量
-123.1606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0569
eV
费米能级态密度
13.1365
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

Ta4VS8 Ta2PdS6 V5S8 PdS

计算时间

2022-08-03 03:02:41.854516

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: agm004979880).

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 agm004979880
data_agm004979880
_cell_length_a     5.92253
_cell_length_b     8.18387
_cell_length_c     8.18387
_cell_angle_alpha  81.10842
_cell_angle_beta   83.87707
_cell_angle_gamma  83.87707
_cell_volume       388.01835
_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
  Ta1 Ta 0.25000 0.89594 0.10406 1.00000
  Ta2 Ta 0.75000 0.10406 0.89594 1.00000
  V1 V 0.25000 0.25726 0.74274 1.00000
  V2 V 0.75000 0.74274 0.25726 1.00000
  Pd1 Pd 0.18768 0.76080 0.61705 1.00000
  Pd2 Pd 0.31232 0.38295 0.23920 1.00000
  Pd3 Pd 0.81232 0.23920 0.38295 1.00000
  Pd4 Pd 0.68768 0.61705 0.76080 1.00000
  S1 S 0.12049 0.97086 0.80347 1.00000
  S2 S 0.37951 0.19653 0.02914 1.00000
  S3 S 0.87951 0.02914 0.19653 1.00000
  S4 S 0.62049 0.80347 0.97086 1.00000
  S5 S 0.39603 0.87944 0.36206 1.00000
  S6 S 0.10397 0.63794 0.12056 1.00000
  S7 S 0.60397 0.12056 0.63794 1.00000
  S8 S 0.89603 0.36206 0.87944 1.00000
  S9 S 0.88363 0.68367 0.50283 1.00000
  S10 S 0.61637 0.49717 0.31633 1.00000
  S11 S 0.11637 0.31633 0.49717 1.00000
  S12 S 0.38363 0.50283 0.68367 1.00000
获取直接链接