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Pr3(MgAu2)2

Alexandria ALEX

Alex-ID: agm005648052 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(MgAu2)2
Alex-ID
agm005648052
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.06
ų
Cell a
4.6863
Å
Cell b
6.2608
Å
Cell c
8.5747
Å
α angle
73.90
°
β angle
74.14
°
γ angle
68.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MgAu2)2
Pr
3.00 · 33.3%
Mg
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.6792
eV/atom
Corrected total energy
-36.7632
eV
Raw total energy
-36.7632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PrMgAu PrMgAu2 PrAu

Computed at

2023-06-27 09:56:03.544562

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: agm005648052).

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 agm005648052
data_agm005648052
_cell_length_a     4.68627
_cell_length_b     6.26084
_cell_length_c     8.57468
_cell_angle_alpha  73.90381
_cell_angle_beta   74.14152
_cell_angle_gamma  68.02188
_cell_volume       220.05841
_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 0.36399 0.57573 0.69630 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.63601 0.42427 0.30370 1.00000
  Mg1 Mg 0.33108 0.99705 0.34079 1.00000
  Mg2 Mg 0.66892 0.00295 0.65921 1.00000
  Au1 Au 0.28449 0.36123 0.06978 1.00000
  Au2 Au 0.71551 0.63877 0.93022 1.00000
  Au3 Au 0.07395 0.25245 0.59966 1.00000
  Au4 Au 0.92605 0.74755 0.40034 1.00000
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