BaVCr(PO4)3

Alexandria ALEX

Alex-ID: agm010950491 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

BaVCr(PO4)3

Alex-ID

agm010950491

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

485.33

Å³

晶胞参数 a

8.4355

晶胞参数 b

8.4355

晶胞参数 c

9.2151

α 角

63.21

β 角

116.79

γ 角

119.90

组成

元素组成（原子分数）

组成信息

化学式

BaVCr(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

0.0107

eV/atom

形成能

-2.8018

eV/atom

校正后总能量

-293.6514

原始总能量

-269.4065

电子结构

间接带隙

1.4192

直接带隙

1.4261

费米能级态密度

-0.0007

总磁矩

7.9892

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

BaV(PO4)2 CrPO4

计算时间

2025-01-21 09:19:50

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: agm010950491).

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 agm010950491
data_agm010950491
_cell_length_a     8.43548
_cell_length_b     8.43548
_cell_length_c     9.21514
_cell_angle_alpha  63.21286
_cell_angle_beta   116.78714
_cell_angle_gamma  119.89622
_cell_volume       485.33388
_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 0.98694 0.48806 0.99592 1.00000
  Ba2 Ba 0.51194 0.01306 0.49592 1.00000
  V1 V 0.14836 0.34668 0.45461 1.00000
  V2 V 0.65332 0.85164 0.95461 1.00000
  Cr1 Cr 0.35020 0.15443 0.04513 1.00000
  Cr2 Cr 0.84557 0.64980 0.54513 1.00000
  P1 P 0.46628 0.74796 0.25210 1.00000
  P2 P 0.75364 0.47069 0.24944 1.00000
  P3 P 0.03350 0.03174 0.25314 1.00000
  P4 P 0.96826 0.96650 0.75314 1.00000
  P5 P 0.25204 0.53372 0.75210 1.00000
  P6 P 0.52931 0.24636 0.74944 1.00000
  O1 O 0.51995 0.26281 0.90407 1.00000
  O2 O 0.14850 0.98498 0.90399 1.00000
  O3 O 0.29459 0.55892 0.28648 1.00000
  O4 O 0.24235 0.35728 0.90803 1.00000
  O5 O 0.64272 0.75765 0.40803 1.00000
  O6 O 0.41842 0.92029 0.20867 1.00000
  O7 O 0.94471 0.44910 0.29353 1.00000
  O8 O 0.58539 0.29015 0.20745 1.00000
  O9 O 0.97550 0.14065 0.58946 1.00000
  O10 O 0.21546 0.08533 0.21387 1.00000
  O11 O 0.91467 0.78454 0.71387 1.00000
  O12 O 0.24602 0.50533 0.59151 1.00000
  O13 O 0.73719 0.48005 0.40407 1.00000
  O14 O 0.05636 0.19979 0.30173 1.00000
  O15 O 0.80021 0.94364 0.80173 1.00000
  O16 O 0.01502 0.85150 0.40399 1.00000
  O17 O 0.44108 0.70541 0.78648 1.00000
  O18 O 0.07971 0.58158 0.70867 1.00000
  O19 O 0.55090 0.05529 0.79353 1.00000
  O20 O 0.35198 0.24404 0.59050 1.00000
  O21 O 0.75596 0.64802 0.09050 1.00000
  O22 O 0.70985 0.41461 0.70745 1.00000
  O23 O 0.85935 0.02450 0.08946 1.00000
  O24 O 0.49467 0.75398 0.09151 1.00000

获取直接链接