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MgPH2Au

Alexandria ALEX

Alex-ID: agm007474840 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MgPH2Au
Alex-ID
agm007474840
Elements
4
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
164.04
ų
Cell a
4.8780
Å
Cell b
4.8780
Å
Cell c
9.9734
Å
α angle
103.51
°
β angle
103.51
°
γ angle
126.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPH2Au
Mg
2.00 · 20.0%
P
2.00 · 20.0%
H
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-34.7345
eV
Raw total energy
-34.7345
eV

Electronic Structure

Indirect band gap
0.6970
eV
Direct band gap
0.7408
eV
DOS at Fermi level
-0.0270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

Mg2Au3 MgAu3 PH3 Mg3P2

Computed at

2024-02-09 00:07:08

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: agm007474840).

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 agm007474840
data_agm007474840
_cell_length_a     4.87805
_cell_length_b     4.87805
_cell_length_c     9.97339
_cell_angle_alpha  103.50913
_cell_angle_beta   103.50913
_cell_angle_gamma  126.18877
_cell_volume       164.04196
_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 0.97159 0.02841 0.75000 1.00000
  Mg2 Mg 0.02841 0.97159 0.25000 1.00000
  P1 P 0.61358 0.38642 0.75000 1.00000
  P2 P 0.38642 0.61358 0.25000 1.00000
  H1 H 0.31278 0.53218 0.94835 1.00000
  H2 H 0.68722 0.46782 0.05165 1.00000
  H3 H 0.46782 0.68722 0.55165 1.00000
  H4 H 0.53218 0.31278 0.44835 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
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