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MgPAu

Alexandria ALEX

Alex-ID: agm003100256 · Space group: C2 (#5)

Basic Information

Formula
MgPAu
Alex-ID
agm003100256
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
118.98
ų
Cell a
4.8031
Å
Cell b
4.8410
Å
Cell c
5.1243
Å
α angle
91.92
°
β angle
92.24
°
γ angle
89.06
°

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
0.1491
eV/atom
Formation energy
-0.3076
eV/atom
Corrected total energy
-22.4093
eV
Raw total energy
-22.4093
eV

Electronic Structure

Indirect band gap
0.0903
eV
Direct band gap
0.0903
eV
DOS at Fermi level
0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2461_spg5

Decomposition

MgP4 MgAu3 Mg3P2

Computed at

2015-05-05 09:59:12

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: agm003100256).

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 agm003100256
data_agm003100256
_cell_length_a     4.80312
_cell_length_b     4.84097
_cell_length_c     5.12432
_cell_angle_alpha  91.91803
_cell_angle_beta   92.23736
_cell_angle_gamma  89.06442
_cell_volume       118.97828
_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 0.80452 0.97502 0.77080 1.00000
  P2 P 0.22102 0.39027 0.22688 1.00000
  Mg1 Mg 0.05344 0.45189 0.72761 1.00000
  Mg2 Mg 0.74471 0.14522 0.27185 1.00000
  Au1 Au 0.53380 0.66385 0.49652 1.00000
  Au2 Au 0.29169 0.90939 0.99445 1.00000
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