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Mg3PI3

Alexandria ALEX

Alex-ID: agm002220106 · Space group: Pm (#6)

Basic Information

Formula
Mg3PI3
Alex-ID
agm002220106
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
249.74
ų
Cell a
4.4106
Å
Cell b
7.2837
Å
Cell c
7.7738
Å
α angle
90.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3PI3
I
3.00 · 42.9%
P
1.00 · 14.3%
Mg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.8329
eV/atom
Corrected total energy
-20.6744
eV
Raw total energy
-20.6744
eV

Electronic Structure

Indirect band gap
2.2793
eV
Direct band gap
2.2793
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_51_spg6

Decomposition

Mg3P2 MgI2

Computed at

2018-06-30 08:52:55

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: agm002220106).

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 agm002220106
data_agm002220106
_cell_length_a     4.41059
_cell_length_b     7.28365
_cell_length_c     7.77384
_cell_angle_alpha  90.04121
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.73630
_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
  I1 I 0.00000 0.94701 0.66994 1.00000
  I2 I 0.00000 0.44339 0.33273 1.00000
  I3 I 0.50000 0.44430 0.82811 1.00000
  P1 P 0.50000 0.94496 0.17643 1.00000
  Mg1 Mg 0.50000 0.60849 0.14951 1.00000
  Mg2 Mg 0.00000 0.03702 0.29453 1.00000
  Mg3 Mg 0.50000 0.06681 0.88209 1.00000
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