Mg2B(PO5)2

Alexandria ALEX

Alex-ID: agm005254015 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Mg2B(PO5)2

Alex-ID

agm005254015

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

350.80

Å³

Cell a

6.5354

Cell b

6.5354

Cell c

8.3820

α angle

84.15

β angle

84.15

γ angle

81.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg2B(PO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.1939

eV/atom

Formation energy

-2.5013

eV/atom

Corrected total energy

-215.5764

Raw total energy

-201.5306

Electronic Structure

Indirect band gap

0.0455

Direct band gap

0.0733

DOS at Fermi level

10.0565

Total magnetisation

6.0889

μB

Additional Information

Prototype ID

AB2C2D10_52_spg5

Decomposition

MgB4O7 BPO4 MgO8 Mg3(PO4)2

Computed at

2023-05-12 16:25:01.346705

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: agm005254015).

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 agm005254015
data_agm005254015
_cell_length_a     6.53541
_cell_length_b     6.53541
_cell_length_c     8.38198
_cell_angle_alpha  84.15166
_cell_angle_beta   84.15166
_cell_angle_gamma  81.43413
_cell_volume       350.80074
_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 0.07724 0.23436 0.66696 1.00000
  Mg2 Mg 0.45857 0.86243 0.65553 1.00000
  Mg3 Mg 0.76564 0.92276 0.33304 1.00000
  Mg4 Mg 0.13757 0.54143 0.34447 1.00000
  B1 B 0.27511 0.26271 0.02605 1.00000
  B2 B 0.73729 0.72489 0.97395 1.00000
  P1 P 0.97255 0.75287 0.67483 1.00000
  P2 P 0.24713 0.02745 0.32517 1.00000
  P3 P 0.67693 0.46440 0.25278 1.00000
  P4 P 0.53560 0.32307 0.74722 1.00000
  O1 O 0.44887 0.52093 0.31247 1.00000
  O2 O 0.40725 0.18169 0.67384 1.00000
  O3 O 0.13038 0.90673 0.67578 1.00000
  O4 O 0.77792 0.85469 0.59036 1.00000
  O5 O 0.14531 0.22208 0.40964 1.00000
  O6 O 0.07228 0.55312 0.59634 1.00000
  O7 O 0.31869 0.08798 0.14462 1.00000
  O8 O 0.91202 0.68131 0.85538 1.00000
  O9 O 0.44688 0.92772 0.40366 1.00000
  O10 O 0.12081 0.23972 0.92114 1.00000
  O11 O 0.54951 0.82066 0.90547 1.00000
  O12 O 0.76028 0.87919 0.07886 1.00000
  O13 O 0.17934 0.45049 0.09453 1.00000
  O14 O 0.47907 0.55113 0.68753 1.00000
  O15 O 0.74013 0.23215 0.28347 1.00000
  O16 O 0.81831 0.59275 0.32616 1.00000
  O17 O 0.47492 0.29924 0.93547 1.00000
  O18 O 0.70076 0.52508 0.06453 1.00000
  O19 O 0.09327 0.86962 0.32422 1.00000
  O20 O 0.76785 0.25987 0.71653 1.00000

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