MgVCr(PO4)3

Alexandria ALEX

Alex-ID: agm010937486 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

MgVCr(PO4)3

Alex-ID

agm010937486

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

439.06

Å³

晶胞参数 a

8.4746

晶胞参数 b

8.4746

晶胞参数 c

8.4746

α 角

60.89

β 角

60.89

γ 角

60.89

组成

元素组成（原子分数）

组成信息

化学式

MgVCr(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

0.0001

eV/atom

形成能

-2.7147

eV/atom

校正后总能量

-289.8601

原始总能量

-265.6151

电子结构

间接带隙

1.4728

直接带隙

1.5028

费米能级态密度

-0.0003

总磁矩

7.9894

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

MgV2(PO5)2 Mg2P2O7 CrPO4 VP2O7

计算时间

2025-01-15 06:09:13

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: agm010937486).

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 agm010937486
data_agm010937486
_cell_length_a     8.47464
_cell_length_b     8.47464
_cell_length_c     8.47464
_cell_angle_alpha  60.89486
_cell_angle_beta   60.89486
_cell_angle_gamma  60.89486
_cell_volume       439.05721
_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
  Mg1 Mg 0.99910 0.99910 0.99910 1.00000
  Mg2 Mg 0.49910 0.49910 0.49910 1.00000
  V1 V 0.14280 0.14280 0.14280 1.00000
  V2 V 0.64280 0.64280 0.64280 1.00000
  Cr1 Cr 0.35878 0.35878 0.35878 1.00000
  Cr2 Cr 0.85878 0.85878 0.85878 1.00000
  P1 P 0.75116 0.04317 0.45760 1.00000
  P2 P 0.04317 0.45760 0.75116 1.00000
  P3 P 0.45760 0.75116 0.04317 1.00000
  P4 P 0.54317 0.25116 0.95760 1.00000
  P5 P 0.95760 0.54317 0.25116 1.00000
  P6 P 0.25116 0.95760 0.54317 1.00000
  O1 O 0.31978 0.11195 0.50223 1.00000
  O2 O 0.50223 0.31978 0.11195 1.00000
  O3 O 0.91305 0.05560 0.25795 1.00000
  O4 O 0.11195 0.50223 0.31978 1.00000
  O5 O 0.81978 0.00223 0.61195 1.00000
  O6 O 0.59121 0.24071 0.44082 1.00000
  O7 O 0.05560 0.25795 0.91305 1.00000
  O8 O 0.24071 0.44082 0.59121 1.00000
  O9 O 0.38094 0.18636 0.99609 1.00000
  O10 O 0.44082 0.59121 0.24071 1.00000
  O11 O 0.74071 0.09121 0.94082 1.00000
  O12 O 0.99609 0.38094 0.18636 1.00000
  O13 O 0.00223 0.61195 0.81978 1.00000
  O14 O 0.25795 0.91305 0.05560 1.00000
  O15 O 0.55560 0.41305 0.75795 1.00000
  O16 O 0.61195 0.81978 0.00223 1.00000
  O17 O 0.75795 0.55560 0.41305 1.00000
  O18 O 0.94082 0.74071 0.09121 1.00000
  O19 O 0.41305 0.75795 0.55560 1.00000
  O20 O 0.18636 0.99609 0.38094 1.00000
  O21 O 0.88094 0.49609 0.68636 1.00000
  O22 O 0.09121 0.94082 0.74071 1.00000
  O23 O 0.49609 0.68636 0.88094 1.00000
  O24 O 0.68636 0.88094 0.49609 1.00000

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