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Mg3Bi2(PO6)2

Alexandria ALEX

Alex-ID: agm005259362 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Mg3Bi2(PO6)2
Alex-ID
agm005259362
Elements
4
Sites
19
Space group
Pm (#6)
Crystal system
monoclinic
Volume
260.32
ų
Cell a
5.3201
Å
Cell b
7.2355
Å
Cell c
7.4426
Å
α angle
65.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Bi2(PO6)2
Mg
3.00 · 15.8%
Bi
2.00 · 10.5%
P
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-2.4100
eV/atom
Corrected total energy
-128.6532
eV
Raw total energy
-120.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0790
eV
DOS at Fermi level
7.0533
Total magnetisation
2.1226
μB

Additional Information

Prototype ID

A2B2C3D12_35_spg6

Decomposition

BiO2 Mg3(PO4)2

Computed at

2023-05-07 23:36:44.877971

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: agm005259362).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005259362
data_agm005259362
_cell_length_a     5.32012
_cell_length_b     7.23547
_cell_length_c     7.44260
_cell_angle_alpha  65.31690
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.31601
_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 0.00000 0.29392 0.90041 1.00000
  Mg2 Mg 0.00000 0.91643 0.29120 1.00000
  Mg3 Mg 0.50000 0.72017 0.07914 1.00000
  Bi1 Bi 0.50000 0.65306 0.55266 1.00000
  Bi2 Bi 0.00000 0.42708 0.39206 1.00000
  P1 P 0.00000 0.77482 0.81689 1.00000
  P2 P 0.50000 0.17704 0.20898 1.00000
  O1 O 0.75019 0.69725 0.30143 1.00000
  O2 O 0.25569 0.13528 0.11516 1.00000
  O3 O 0.00000 0.54240 0.94555 1.00000
  O4 O 0.50000 0.39759 0.19074 1.00000
  O5 O 0.24981 0.69725 0.30143 1.00000
  O6 O 0.00000 0.82117 0.59265 1.00000
  O7 O 0.76707 0.37998 0.66040 1.00000
  O8 O 0.23293 0.37998 0.66040 1.00000
  O9 O 0.76231 0.86433 0.86919 1.00000
  O10 O 0.50000 0.02377 0.43081 1.00000
  O11 O 0.74431 0.13528 0.11516 1.00000
  O12 O 0.23769 0.86433 0.86919 1.00000
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