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Pm3Dy3Au4

Alexandria ALEX

Alex-ID: agm005687795 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Dy3Au4
Alex-ID
agm005687795
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
264.18
ų
Cell a
3.8624
Å
Cell b
8.2709
Å
Cell c
8.2710
Å
α angle
88.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy3Au4
Pm
3.00 · 30.0%
Dy
3.00 · 30.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.6710
eV/atom
Corrected total energy
-47.8830
eV
Raw total energy
-47.8830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
10.7077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Dy2Au Pm2Au DyAu

Computed at

2023-06-29 08:56:39.425081

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: agm005687795).

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 agm005687795
data_agm005687795
_cell_length_a     3.86243
_cell_length_b     8.27095
_cell_length_c     8.27095
_cell_angle_alpha  88.98353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.18191
_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 0.83834 0.16166 1.00000
  Pm2 Pm 0.50000 0.33125 0.33818 1.00000
  Pm3 Pm 0.50000 0.66182 0.66875 1.00000
  Dy1 Dy 0.00000 0.49855 0.00347 1.00000
  Dy2 Dy 0.00000 0.99653 0.50145 1.00000
  Dy3 Dy 0.50000 0.16730 0.83270 1.00000
  Au1 Au 0.00000 0.63016 0.36984 1.00000
  Au2 Au 0.00000 0.36430 0.63570 1.00000
  Au3 Au 0.00000 0.87622 0.86446 1.00000
  Au4 Au 0.00000 0.13554 0.12378 1.00000
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