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PmDyAu

Alexandria ALEX

Alex-ID: agm005678847 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
PmDyAu
Alex-ID
agm005678847
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
250.27
ų
Cell a
4.9648
Å
Cell b
7.6294
Å
Cell c
7.6294
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyAu
Pm
3.00 · 33.3%
Dy
3.00 · 33.3%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-42.9879
eV
Raw total energy
-42.9879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Dy2Au Pm2Au

Computed at

2023-06-18 05:29:44.354281

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: agm005678847).

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 agm005678847
data_agm005678847
_cell_length_a     4.96476
_cell_length_b     7.62942
_cell_length_c     7.62942
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.27141
_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 0.50000 0.00000 0.59610 1.00000
  Pm2 Pm 0.50000 0.40390 0.40390 1.00000
  Pm3 Pm 0.50000 0.59610 1.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.26161 1.00000
  Dy2 Dy 0.00000 0.73839 0.73839 1.00000
  Dy3 Dy 0.00000 0.26161 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.66667 0.33333 1.00000
  Au3 Au 0.00000 0.33333 0.66667 1.00000
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