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Hf2V3P4

Alexandria ALEX

Alex-ID: agm005684664 · 空间群: P2_1/c (#14)

基础信息

化学式
Hf2V3P4
Alex-ID
agm005684664
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
255.70
ų
晶胞参数 a
6.6217
Å
晶胞参数 b
6.3896
Å
晶胞参数 c
6.4821
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.20
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2V3P4
Hf
4.00 · 22.2%
V
6.00 · 33.3%
P
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0891
eV/atom
形成能
-0.9552
eV/atom
校正后总能量
-154.9981
eV
原始总能量
-154.9981
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.9058
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

V12P7 V4P3 HfP

计算时间

2023-06-27 23:19:02.242461

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: agm005684664).

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 agm005684664
data_agm005684664
_cell_length_a     6.62166
_cell_length_b     6.38963
_cell_length_c     6.48211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.20047
_cell_volume       255.69621
_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
  Hf1 Hf 0.55006 0.19330 0.32426 1.00000
  Hf2 Hf 0.94994 0.80670 0.82426 1.00000
  Hf3 Hf 0.44994 0.80670 0.67574 1.00000
  Hf4 Hf 0.05006 0.19330 0.17574 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.75364 0.25268 0.85576 1.00000
  V4 V 0.74636 0.74732 0.35576 1.00000
  V5 V 0.24636 0.74732 0.14424 1.00000
  V6 V 0.25364 0.25268 0.64424 1.00000
  P1 P 0.84283 0.09106 0.54922 1.00000
  P2 P 0.65717 0.90894 0.04922 1.00000
  P3 P 0.15717 0.90894 0.45078 1.00000
  P4 P 0.34283 0.09106 0.95078 1.00000
  P5 P 0.86702 0.51319 0.14282 1.00000
  P6 P 0.63298 0.48681 0.64282 1.00000
  P7 P 0.13298 0.48681 0.85718 1.00000
  P8 P 0.36702 0.51319 0.35718 1.00000
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