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PrMg(H3Au)2

Alexandria ALEX

Alex-ID: agm007997940 · Space group: C2/c (#15)

Basic Information

Formula
PrMg(H3Au)2
Alex-ID
agm007997940
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
248.04
ų
Cell a
6.6612
Å
Cell b
6.6612
Å
Cell c
5.9129
Å
α angle
82.82
°
β angle
82.82
°
γ angle
104.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg(H3Au)2
Pr
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-69.8854
eV
Raw total energy
-69.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_431_spg15

Decomposition

PrH3 MgH6 MgAu3 H6Au

Computed at

2024-02-08 18:57:56

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: agm007997940).

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 agm007997940
data_agm007997940
_cell_length_a     6.66118
_cell_length_b     6.66118
_cell_length_c     5.91293
_cell_angle_alpha  82.81678
_cell_angle_beta   82.81678
_cell_angle_gamma  104.98207
_cell_volume       248.04394
_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
  Pr1 Pr 0.71306 0.28694 0.75000 1.00000
  Pr2 Pr 0.28694 0.71306 0.25000 1.00000
  Mg1 Mg 0.04018 0.95982 0.75000 1.00000
  Mg2 Mg 0.95982 0.04018 0.25000 1.00000
  H1 H 0.86663 0.08897 0.54672 1.00000
  H2 H 0.91103 0.13337 0.95328 1.00000
  H3 H 0.13337 0.91103 0.45328 1.00000
  H4 H 0.08897 0.86663 0.04672 1.00000
  H5 H 0.65171 0.82249 0.27184 1.00000
  H6 H 0.17751 0.34829 0.22816 1.00000
  H7 H 0.34829 0.17751 0.72816 1.00000
  H8 H 0.82249 0.65171 0.77184 1.00000
  H9 H 0.44219 0.89500 0.82919 1.00000
  H10 H 0.10500 0.55781 0.67081 1.00000
  H11 H 0.55781 0.10500 0.17081 1.00000
  H12 H 0.89500 0.44219 0.32919 1.00000
  Au1 Au 0.74157 0.60478 0.29550 1.00000
  Au2 Au 0.39522 0.25843 0.20450 1.00000
  Au3 Au 0.25843 0.39522 0.70450 1.00000
  Au4 Au 0.60478 0.74157 0.79550 1.00000
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