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Mg8PAu4

Alexandria ALEX

Alex-ID: agm097429480 · Space group: Amm2 (#38)

Basic Information

Formula
Mg8PAu4
Alex-ID
agm097429480
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
264.41
ų
Cell a
3.7979
Å
Cell b
9.6817
Å
Cell c
7.8938
Å
α angle
65.64
°
β angle
90.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8PAu4
Mg
8.00 · 61.5%
P
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.4378
eV/atom
Corrected total energy
-36.9671
eV
Raw total energy
-36.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_705_spg8

Decomposition

Mg2Au Mg3P2 MgAu

Computed at

2025-06-16 18:01:39

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: agm097429480).

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 agm097429480
data_agm097429480
_cell_length_a     3.79789
_cell_length_b     9.68169
_cell_length_c     7.89383
_cell_angle_alpha  65.63520
_cell_angle_beta   90.00299
_cell_angle_gamma  90.02795
_cell_volume       264.40516
_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 0.84594 0.32257 0.14864 1.00000
  Mg2 Mg 0.34635 0.63617 0.11112 1.00000
  Mg3 Mg 0.34647 0.63632 0.48294 1.00000
  Mg4 Mg 0.34640 0.99141 0.90170 1.00000
  Mg5 Mg 0.34626 0.99068 0.33799 1.00000
  Mg6 Mg 0.34579 0.26182 0.48661 1.00000
  Mg7 Mg 0.84599 0.32785 0.76029 1.00000
  Mg8 Mg 0.84671 0.74649 0.74187 1.00000
  P1 P 0.34574 0.22136 0.00447 1.00000
  Au1 Au 0.84652 0.81974 0.20241 1.00000
  Au2 Au 0.34630 0.52101 0.85587 1.00000
  Au3 Au 0.84607 0.47601 0.37743 1.00000
  Au4 Au 0.84547 0.04859 0.58865 1.00000
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