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PrMgAu

Alexandria ALEX

Alex-ID: agm002287151 · Space group: Pnma (#62)

Basic Information

Formula
PrMgAu
Alex-ID
agm002287151
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
295.81
ų
Cell a
4.7163
Å
Cell b
7.3271
Å
Cell c
8.5600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgAu
Pr
4.00 · 33.3%
Mg
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.6282
eV/atom
Corrected total energy
-46.1625
eV
Raw total energy
-46.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
7.4856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

PrMgAu

Computed at

2019-01-04 17:48:24

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: agm002287151).

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 agm002287151
data_agm002287151
_cell_length_a     4.71630
_cell_length_b     7.32712
_cell_length_c     8.55998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.80598
_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 0.25000 0.53607 0.82067 1.00000
  Pr2 Pr 0.75000 0.96393 0.32067 1.00000
  Pr3 Pr 0.75000 0.46393 0.17933 1.00000
  Pr4 Pr 0.25000 0.03607 0.67933 1.00000
  Mg1 Mg 0.75000 0.35960 0.56071 1.00000
  Mg2 Mg 0.25000 0.64040 0.43929 1.00000
  Mg3 Mg 0.25000 0.14040 0.06071 1.00000
  Mg4 Mg 0.75000 0.85960 0.93929 1.00000
  Au1 Au 0.25000 0.76181 0.11893 1.00000
  Au2 Au 0.25000 0.26181 0.38107 1.00000
  Au3 Au 0.75000 0.23819 0.88107 1.00000
  Au4 Au 0.75000 0.73819 0.61893 1.00000
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