Navigation

HEAS Data Platform · Materials Science Database

Pm3ErAu3

Alexandria ALEX

Alex-ID: agm003545313 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ErAu3
Alex-ID
agm003545313
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.43
ų
Cell a
7.2847
Å
Cell b
7.2847
Å
Cell c
7.3088
Å
α angle
91.01
°
β angle
91.01
°
γ angle
96.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErAu3
Pm
6.00 · 42.9%
Er
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.6135
eV/atom
Corrected total energy
-65.8833
eV
Raw total energy
-65.8832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
10.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pm2Au ErAu PmAu

Computed at

2022-04-04 03:43:47.782586

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: agm003545313).

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 agm003545313
data_agm003545313
_cell_length_a     7.28473
_cell_length_b     7.28473
_cell_length_c     7.30878
_cell_angle_alpha  91.01096
_cell_angle_beta   91.01096
_cell_angle_gamma  96.22957
_cell_volume       385.43228
_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 0.65614 0.65614 0.38264 1.00000
  Pm2 Pm 0.17870 0.82130 0.50000 1.00000
  Pm3 Pm 0.82130 0.17870 0.50000 1.00000
  Pm4 Pm 0.25974 0.74026 0.00000 1.00000
  Pm5 Pm 0.74026 0.25974 0.00000 1.00000
  Pm6 Pm 0.34386 0.34386 0.61736 1.00000
  Er1 Er 0.74555 0.74555 0.88413 1.00000
  Er2 Er 0.25445 0.25445 0.11587 1.00000
  Au1 Au 0.93725 0.93725 0.18730 1.00000
  Au2 Au 0.97643 0.50395 0.72216 1.00000
  Au3 Au 0.50395 0.97643 0.72216 1.00000
  Au4 Au 0.02357 0.49605 0.27784 1.00000
  Au5 Au 0.49605 0.02357 0.27784 1.00000
  Au6 Au 0.06275 0.06275 0.81270 1.00000
Get direct link