MgFe4(PO4)4

Alexandria ALEX

Alex-ID: agm005282631 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgFe4(PO4)4

Alex-ID

agm005282631

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

325.54

Å³

Cell a

5.2303

Cell b

8.1179

Cell c

8.6311

α angle

95.47

β angle

99.49

γ angle

113.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgFe4(PO4)4

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.0941

eV/atom

Formation energy

-2.4244

eV/atom

Corrected total energy

-197.0258

Raw total energy

-174.8572

Electronic Structure

Indirect band gap

0.5226

Direct band gap

0.5287

DOS at Fermi level

0.2124

Total magnetisation

15.9932

μB

Additional Information

Prototype ID

AB4C4D16_16_spg1

Decomposition

FePO4 Fe3(PO4)2 Mg3(PO4)2

Computed at

2023-05-10 23:48:44.614043

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: agm005282631).

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 agm005282631
data_agm005282631
_cell_length_a     5.23029
_cell_length_b     8.11794
_cell_length_c     8.63109
_cell_angle_alpha  95.47032
_cell_angle_beta   99.49037
_cell_angle_gamma  113.73265
_cell_volume       325.53770
_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 0.89763 0.37373 0.22497 1.00000
  Fe1 Fe 0.96052 0.25117 0.57008 1.00000
  Fe2 Fe 0.01746 0.20105 0.92864 1.00000
  Fe3 Fe 0.91488 0.79748 0.02812 1.00000
  Fe4 Fe 0.28391 0.82236 0.50308 1.00000
  P1 P 0.26882 0.15353 0.31691 1.00000
  P2 P 0.60803 0.35198 0.85185 1.00000
  P3 P 0.35623 0.65454 0.15272 1.00000
  P4 P 0.75024 0.82221 0.65926 1.00000
  O1 O 0.18540 0.99878 0.41472 1.00000
  O2 O 0.28856 0.25318 0.76291 1.00000
  O3 O 0.11550 0.07294 0.13591 1.00000
  O4 O 0.65332 0.26836 0.00357 1.00000
  O5 O 0.59546 0.26128 0.34474 1.00000
  O6 O 0.13098 0.28053 0.37557 1.00000
  O7 O 0.80333 0.31212 0.75006 1.00000
  O8 O 0.69632 0.55903 0.89292 1.00000
  O9 O 0.21892 0.44948 0.08225 1.00000
  O10 O 0.21364 0.65152 0.30103 1.00000
  O11 O 0.95535 0.75150 0.60689 1.00000
  O12 O 0.43083 0.67832 0.62484 1.00000
  O13 O 0.27058 0.77638 0.04720 1.00000
  O14 O 0.85544 0.91552 0.84008 1.00000
  O15 O 0.68572 0.73307 0.19083 1.00000
  O16 O 0.70126 0.96827 0.56230 1.00000

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