MgAlV(P2O7)2

Alexandria ALEX

Alex-ID: agm011023907 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgAlV(P2O7)2

Alex-ID

agm011023907

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

260.21

Å³

Cell a

4.8515

Cell b

6.9009

Cell c

8.1964

α angle

90.07

β angle

89.77

γ angle

71.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgAlV(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0363

eV/atom

Formation energy

-2.8459

eV/atom

Corrected total energy

-165.2773

Raw total energy

-153.7632

Electronic Structure

Indirect band gap

2.2740

Direct band gap

2.3350

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

VPO4 Mg(PO3)2 AlPO4

Computed at

2024-04-08 14:08:38

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011023907).

Reference

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}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011023907
data_agm011023907
_cell_length_a     4.85149
_cell_length_b     6.90090
_cell_length_c     8.19644
_cell_angle_alpha  90.07339
_cell_angle_beta   89.77346
_cell_angle_gamma  71.48364
_cell_volume       260.20509
_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 0.19106 0.31200 0.87647 1.00000
  Al1 Al 0.77394 0.74476 0.00779 1.00000
  V1 V 0.20873 0.28015 0.48689 1.00000
  P1 P 0.38525 0.50162 0.18113 1.00000
  P2 P 0.21561 0.91454 0.78621 1.00000
  P3 P 0.77984 0.09586 0.26778 1.00000
  P4 P 0.60767 0.52583 0.68074 1.00000
  O1 O 0.04802 0.15765 0.30626 1.00000
  O2 O 0.10981 0.12235 0.69867 1.00000
  O3 O 0.14329 0.52306 0.05003 1.00000
  O4 O 0.27251 0.50740 0.35327 1.00000
  O5 O 0.40267 0.39331 0.69003 1.00000
  O6 O 0.59728 0.09557 0.42031 1.00000
  O7 O 0.58653 0.26847 0.13841 1.00000
  O8 O 0.40743 0.75815 0.65301 1.00000
  O9 O 0.41698 0.94436 0.92391 1.00000
  O10 O 0.56049 0.64318 0.15115 1.00000
  O11 O 0.75928 0.52042 0.84789 1.00000
  O12 O 0.81626 0.47660 0.53934 1.00000
  O13 O 0.85652 0.90381 0.16547 1.00000
  O14 O 0.97196 0.83882 0.84179 1.00000

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