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ErPtAu

Alexandria ALEX

Alex-ID: agm005642956 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErPtAu
Alex-ID
agm005642956
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.29
ų
Cell a
4.8854
Å
Cell b
4.8854
Å
Cell c
5.7016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPtAu
Er
2.00 · 33.3%
Pt
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.9697
eV/atom
Corrected total energy
-33.6747
eV
Raw total energy
-33.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
2.0749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Er2Pt5Au Er3Pt5 ErAu2

Computed at

2023-06-19 08:50:31.824817

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: agm005642956).

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 agm005642956
data_agm005642956
_cell_length_a     4.88536
_cell_length_b     4.88536
_cell_length_c     5.70165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.87602
_cell_volume       120.28916
_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
  Er1 Er 0.65998 0.34002 0.75000 1.00000
  Er2 Er 0.34002 0.65998 0.25000 1.00000
  Pt1 Pt 0.68114 0.31886 0.25000 1.00000
  Pt2 Pt 0.31886 0.68114 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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