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Pm(Pr3Au4)2

Alexandria ALEX

Alex-ID: agm071662786 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Pr3Au4)2
Alex-ID
agm071662786
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
409.05
ų
Cell a
7.8276
Å
Cell b
7.8276
Å
Cell c
7.8276
Å
α angle
69.92
°
β angle
69.92
°
γ angle
69.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Pr3Au4)2
Pm
1.00 · 6.7%
Pr
6.00 · 40.0%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.6310
eV/atom
Corrected total energy
-69.1378
eV
Raw total energy
-69.1378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

PmAu2 PrAu

Computed at

2024-10-07 04:01:24.852265

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: agm071662786).

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 agm071662786
data_agm071662786
_cell_length_a     7.82761
_cell_length_b     7.82761
_cell_length_c     7.82761
_cell_angle_alpha  69.92422
_cell_angle_beta   69.92422
_cell_angle_gamma  69.92422
_cell_volume       409.04870
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.14637 0.65650 0.42837 1.00000
  Pr2 Pr 0.42837 0.14637 0.65650 1.00000
  Pr3 Pr 0.65650 0.42837 0.14637 1.00000
  Pr4 Pr 0.85363 0.34350 0.57163 1.00000
  Pr5 Pr 0.57163 0.85363 0.34350 1.00000
  Pr6 Pr 0.34350 0.57163 0.85363 1.00000
  Au1 Au 0.28108 0.28108 0.28108 1.00000
  Au2 Au 0.71892 0.71892 0.71892 1.00000
  Au3 Au 0.83905 0.04481 0.40724 1.00000
  Au4 Au 0.40724 0.83905 0.04481 1.00000
  Au5 Au 0.04481 0.40724 0.83905 1.00000
  Au6 Au 0.16095 0.95519 0.59276 1.00000
  Au7 Au 0.59276 0.16095 0.95519 1.00000
  Au8 Au 0.95519 0.59276 0.16095 1.00000
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