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MgPF

Alexandria ALEX

Alex-ID: agm002062575 · Space group: Imm2 (#44)

Basic Information

Formula
MgPF
Alex-ID
agm002062575
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
182.28
ų
Cell a
12.4989
Å
Cell b
3.2791
Å
Cell c
4.4476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPF
P
4.00 · 33.3%
Mg
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-2.0019
eV/atom
Corrected total energy
-57.7225
eV
Raw total energy
-57.7225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6491
eV
DOS at Fermi level
1.2768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3716_spg8

Decomposition

MgP4 Mg3P2 MgF2

Computed at

2021-10-27 11:25:06

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: agm002062575).

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 agm002062575
data_agm002062575
_cell_length_a     12.49889
_cell_length_b     3.27909
_cell_length_c     4.44759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.28438
_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
  P1 P 0.00000 0.50000 0.72960 1.00000
  P2 P 0.50000 0.00000 0.22960 1.00000
  P3 P 0.00000 0.00000 0.06680 1.00000
  P4 P 0.50000 0.50000 0.56680 1.00000
  Mg1 Mg 0.84218 0.00000 0.45282 1.00000
  Mg2 Mg 0.15782 0.00000 0.45282 1.00000
  Mg3 Mg 0.34218 0.50000 0.95282 1.00000
  Mg4 Mg 0.65782 0.50000 0.95282 1.00000
  F1 F 0.26251 0.00000 0.79903 1.00000
  F2 F 0.73749 0.00000 0.79903 1.00000
  F3 F 0.76251 0.50000 0.29903 1.00000
  F4 F 0.23749 0.50000 0.29903 1.00000
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