导航

HEAS Data Platform · 材料科学计算数据库

Pa2VNiS5

Alexandria ALEX

Alex-ID: agm005158573 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2VNiS5
Alex-ID
agm005158573
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
318.22
ų
晶胞参数 a
3.7107
Å
晶胞参数 b
7.9374
Å
晶胞参数 c
11.1124
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.52
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2VNiS5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0538
eV/atom
形成能
-1.6407
eV/atom
校正后总能量
-138.6063
eV
原始总能量
-131.9717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
14.2527
总磁矩
5.9476
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Pa2S3 Pa6Ni3S14 V5S4 VNi3

计算时间

2023-01-19 13:53:17.339136

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: agm005158573).

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 agm005158573
data_agm005158573
_cell_length_a     3.71065
_cell_length_b     7.93737
_cell_length_c     11.11237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.51770
_cell_volume       318.22376
_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
  Pa1 Pa 0.88888 0.77777 0.84311 1.00000
  Pa2 Pa 0.12286 0.24571 0.70055 1.00000
  Pa3 Pa 0.11112 0.22223 0.34311 1.00000
  Pa4 Pa 0.87714 0.75429 0.20055 1.00000
  V1 V 0.82242 0.64484 0.52395 1.00000
  V2 V 0.17758 0.35516 0.02395 1.00000
  Ni1 Ni 0.55828 0.11655 0.92556 1.00000
  Ni2 Ni 0.44172 0.88345 0.42556 1.00000
  S1 S 0.33842 0.67685 0.01963 1.00000
  S2 S 0.69719 0.39438 0.86866 1.00000
  S3 S 0.49856 0.99712 0.74977 1.00000
  S4 S 0.30638 0.61276 0.67211 1.00000
  S5 S 0.98350 0.96700 0.52063 1.00000
  S6 S 0.66158 0.32315 0.51963 1.00000
  S7 S 0.30281 0.60562 0.36866 1.00000
  S8 S 0.50144 0.00288 0.24977 1.00000
  S9 S 0.69362 0.38724 0.17211 1.00000
  S10 S 0.01650 0.03300 0.02063 1.00000
获取直接链接