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Pr3Mg7Au4

Alexandria ALEX

Alex-ID: agm005702269 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Mg7Au4
Alex-ID
agm005702269
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.14
ų
Cell a
4.5162
Å
Cell b
8.6937
Å
Cell c
9.3165
Å
α angle
71.10
°
β angle
75.97
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mg7Au4
Pr
3.00 · 21.4%
Mg
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-45.8966
eV
Raw total energy
-45.8966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

PrMg2Au PrMgAu Pr2Mg12Au7

Computed at

2023-06-29 16:58:13.638962

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: agm005702269).

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 agm005702269
data_agm005702269
_cell_length_a     4.51616
_cell_length_b     8.69367
_cell_length_c     9.31650
_cell_angle_alpha  71.10375
_cell_angle_beta   75.97327
_cell_angle_gamma  74.94544
_cell_volume       329.14208
_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 0.30694 0.18216 0.20396 1.00000
  Pr2 Pr 0.69306 0.81784 0.79604 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32029 0.84225 0.51716 1.00000
  Mg2 Mg 0.48931 0.22306 0.79832 1.00000
  Mg3 Mg 0.83569 0.39956 0.92905 1.00000
  Mg4 Mg 0.67971 0.15775 0.48284 1.00000
  Mg5 Mg 0.16431 0.60044 0.07095 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51069 0.77694 0.20168 1.00000
  Au1 Au 0.66148 0.44256 0.23447 1.00000
  Au2 Au 0.33852 0.55744 0.76553 1.00000
  Au3 Au 0.88541 0.89964 0.32953 1.00000
  Au4 Au 0.11459 0.10036 0.67047 1.00000
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