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Pm3ScAu3

Alexandria ALEX

Alex-ID: agm003545255 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ScAu3
Alex-ID
agm003545255
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.46
ų
Cell a
7.2057
Å
Cell b
7.2057
Å
Cell c
7.2201
Å
α angle
91.06
°
β angle
91.06
°
γ angle
94.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ScAu3
Pm
6.00 · 42.9%
Sc
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.5901
eV/atom
Corrected total energy
-69.0919
eV
Raw total energy
-69.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
11.9371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Sc2Au Pm2Au PmAu

Computed at

2022-04-04 08:05:14.965488

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: agm003545255).

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 agm003545255
data_agm003545255
_cell_length_a     7.20571
_cell_length_b     7.20571
_cell_length_c     7.22010
_cell_angle_alpha  91.05831
_cell_angle_beta   91.05831
_cell_angle_gamma  94.74735
_cell_volume       373.45898
_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 0.66794 0.66794 0.40367 1.00000
  Pm2 Pm 0.18172 0.81828 0.50000 1.00000
  Pm3 Pm 0.81828 0.18172 0.50000 1.00000
  Pm4 Pm 0.26945 0.73055 0.00000 1.00000
  Pm5 Pm 0.73055 0.26945 0.00000 1.00000
  Pm6 Pm 0.33206 0.33206 0.59633 1.00000
  Sc1 Sc 0.75452 0.75452 0.89956 1.00000
  Sc2 Sc 0.24548 0.24548 0.10044 1.00000
  Au1 Au 0.94143 0.94143 0.18700 1.00000
  Au2 Au 0.96416 0.51267 0.72221 1.00000
  Au3 Au 0.51267 0.96416 0.72221 1.00000
  Au4 Au 0.03584 0.48733 0.27779 1.00000
  Au5 Au 0.48733 0.03584 0.27779 1.00000
  Au6 Au 0.05857 0.05857 0.81300 1.00000
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