Navigation

HEAS Data Platform · Materials Science Database

MgPAu

Alexandria ALEX

Alex-ID: agm003100249 · Space group: P3m1 (#156)

Basic Information

Formula
MgPAu
Alex-ID
agm003100249
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
123.67
ų
Cell a
4.1792
Å
Cell b
4.1823
Å
Cell c
9.2057
Å
α angle
76.56
°
β angle
117.36
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPAu
P
2.00 · 33.3%
Mg
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-22.7816
eV
Raw total energy
-22.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
0.8412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1485_spg8

Decomposition

MgP4 MgAu3 Mg3P2

Computed at

2023-03-26 06:03:47.512680

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: agm003100249).

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 agm003100249
data_agm003100249
_cell_length_a     4.17922
_cell_length_b     4.18226
_cell_length_c     9.20568
_cell_angle_alpha  76.56499
_cell_angle_beta   117.36461
_cell_angle_gamma  120.06374
_cell_volume       123.67234
_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 0.89780 0.64941 0.67554 1.00000
  P2 P 0.48457 0.65043 0.26367 1.00000
  Mg1 Mg 0.68029 0.98198 0.79068 1.00000
  Mg2 Mg 0.04582 0.31779 0.48905 1.00000
  Au1 Au 0.18337 0.98397 0.29452 1.00000
  Au2 Au 0.19629 0.64887 0.97464 1.00000
Get direct link