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MgP2

Alexandria ALEX

Alex-ID: agm005474760 · Space group: Cm (#8)

Basic Information

Formula
MgP2
Alex-ID
agm005474760
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.12
ų
Cell a
5.3158
Å
Cell b
5.3158
Å
Cell c
7.3501
Å
α angle
75.26
°
β angle
75.26
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgP2
Mg
2.00 · 33.3%
P
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3663
eV/atom
Formation energy
-0.0628
eV/atom
Corrected total energy
-25.2056
eV
Raw total energy
-25.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
2.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1900_spg2

Decomposition

MgP4 Mg3P2

Computed at

2023-03-21 12:26:25.309348

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: agm005474760).

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 agm005474760
data_agm005474760
_cell_length_a     5.31576
_cell_length_b     5.31576
_cell_length_c     7.35012
_cell_angle_alpha  75.25965
_cell_angle_beta   75.25965
_cell_angle_gamma  36.89580
_cell_volume       120.12271
_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 0.03404 0.03404 0.89470 1.00000
  Mg2 Mg 0.35695 0.35695 0.39769 1.00000
  P1 P 0.68210 0.68210 0.63837 1.00000
  P2 P 0.61170 0.61170 0.15274 1.00000
  P3 P 0.88487 0.88487 0.65290 1.00000
  P4 P 0.26367 0.26367 0.09694 1.00000
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