BaHfV(PO4)3

Alexandria ALEX

Alex-ID: agm010944834 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

BaHfV(PO4)3

Alex-ID

agm010944834

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

522.71

Å³

晶胞参数 a

9.4428

晶胞参数 b

9.4428

晶胞参数 c

9.4428

α 角

54.76

β 角

54.76

γ 角

54.76

组成

元素组成（原子分数）

组成信息

化学式

BaHfV(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0243

eV/atom

形成能

-3.1067

eV/atom

校正后总能量

-305.2871

原始总能量

-285.0682

电子结构

间接带隙

0.0513

直接带隙

0.0513

费米能级态密度

11.7536

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

VPO4 BaHf(PO4)2

计算时间

2025-01-02 21:18:37

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: agm010944834).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010944834
data_agm010944834
_cell_length_a     9.44281
_cell_length_b     9.44281
_cell_length_c     9.44281
_cell_angle_alpha  54.75986
_cell_angle_beta   54.75986
_cell_angle_gamma  54.75986
_cell_volume       522.71302
_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
  Ba1 Ba 0.00289 0.00289 0.00289 1.00000
  Ba2 Ba 0.50289 0.50289 0.50289 1.00000
  Hf1 Hf 0.84941 0.84941 0.84941 1.00000
  Hf2 Hf 0.34941 0.34941 0.34941 1.00000
  V1 V 0.65190 0.65190 0.65190 1.00000
  V2 V 0.15190 0.15190 0.15190 1.00000
  P1 P 0.25481 0.95955 0.53380 1.00000
  P2 P 0.95955 0.53380 0.25481 1.00000
  P3 P 0.53380 0.25481 0.95955 1.00000
  P4 P 0.45955 0.75481 0.03380 1.00000
  P5 P 0.03380 0.45955 0.75481 1.00000
  P6 P 0.75481 0.03380 0.45955 1.00000
  O1 O 0.74587 0.86481 0.48153 1.00000
  O2 O 0.48153 0.74587 0.86481 1.00000
  O3 O 0.07766 0.92782 0.70918 1.00000
  O4 O 0.86481 0.48153 0.74587 1.00000
  O5 O 0.24587 0.98153 0.36481 1.00000
  O6 O 0.42846 0.78829 0.56935 1.00000
  O7 O 0.92782 0.70918 0.07766 1.00000
  O8 O 0.78829 0.56935 0.42846 1.00000
  O9 O 0.63292 0.75774 0.01405 1.00000
  O10 O 0.56935 0.42846 0.78829 1.00000
  O11 O 0.28829 0.92846 0.06935 1.00000
  O12 O 0.01405 0.63292 0.75774 1.00000
  O13 O 0.98153 0.36481 0.24587 1.00000
  O14 O 0.70918 0.07766 0.92782 1.00000
  O15 O 0.42782 0.57766 0.20918 1.00000
  O16 O 0.36481 0.24587 0.98153 1.00000
  O17 O 0.20918 0.42782 0.57766 1.00000
  O18 O 0.06935 0.28829 0.92846 1.00000
  O19 O 0.57766 0.20918 0.42782 1.00000
  O20 O 0.75774 0.01405 0.63292 1.00000
  O21 O 0.13292 0.51405 0.25774 1.00000
  O22 O 0.92846 0.06935 0.28829 1.00000
  O23 O 0.51405 0.25774 0.13292 1.00000
  O24 O 0.25774 0.13292 0.51405 1.00000

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