VHg(PO4)2

Alexandria ALEX

Alex-ID: agm004875304 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

VHg(PO4)2

Alex-ID

agm004875304

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

153.85

Å³

晶胞参数 a

4.7936

晶胞参数 b

4.7936

晶胞参数 c

8.2112

α 角

73.03

β 角

73.03

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

VHg(PO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1220

eV/atom

形成能

-2.1953

eV/atom

校正后总能量

-86.3084

原始总能量

-79.0080

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

4.6489

总磁矩

0.5447

μB

其他信息

原型 ID

ABC2D8_323_spg148

分解产物

Hg3(PO4)2 VPO5 VHg4P2O9 VP2O7

计算时间

2023-01-09 05:01:09.826515

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: agm004875304).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004875304
data_agm004875304
_cell_length_a     4.79365
_cell_length_b     4.79365
_cell_length_c     8.21122
_cell_angle_alpha  73.02849
_cell_angle_beta   73.02849
_cell_angle_gamma  60.00000
_cell_volume       153.84509
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  P1 P 0.26123 0.26123 0.21632 1.00000
  P2 P 0.73877 0.73877 0.78368 1.00000
  O1 O 0.19476 0.19476 0.41571 1.00000
  O2 O 0.60702 0.24305 0.14682 1.00000
  O3 O 0.80524 0.80524 0.58429 1.00000
  O4 O 0.00311 0.60702 0.14682 1.00000
  O5 O 0.99689 0.39298 0.85318 1.00000
  O6 O 0.24305 0.00311 0.14682 1.00000
  O7 O 0.75695 0.99689 0.85318 1.00000
  O8 O 0.39298 0.75695 0.85318 1.00000

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