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MnGaMoP

Alexandria ALEX

Alex-ID: agm002123254 · Space group: I4mm (#107)

Basic Information

Formula
MnGaMoP
Alex-ID
agm002123254
Elements
4
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
121.50
ų
Cell a
3.0182
Å
Cell b
3.0182
Å
Cell c
13.3378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGaMoP
Mn
2.00 · 25.0%
Ga
2.00 · 25.0%
Mo
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2841
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-58.1426
eV
Raw total energy
-58.1426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5615
Total magnetisation
3.2788
μB

Additional Information

Prototype ID

ABCD_787_spg107

Decomposition

MnMoP MnGa4 MoP

Computed at

2021-11-12 22:38:10.887886

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: agm002123254).

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 agm002123254
data_agm002123254
_cell_length_a     3.01817
_cell_length_b     3.01817
_cell_length_c     13.33782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.49893
_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
  Mn1 Mn 0.00000 0.00000 0.08954 1.00000
  Mn2 Mn 0.50000 0.50000 0.58954 1.00000
  Ga1 Ga 0.00000 0.00000 0.69571 1.00000
  Ga2 Ga 0.50000 0.50000 0.19571 1.00000
  Mo1 Mo 0.00000 0.00000 0.46925 1.00000
  Mo2 Mo 0.50000 0.50000 0.96925 1.00000
  P1 P 0.00000 0.00000 0.87629 1.00000
  P2 P 0.50000 0.50000 0.37629 1.00000
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