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ErPd2PtAu

Alexandria ALEX

Alex-ID: agm005010363 · Space group: P2_1/m (#11)

Basic Information

Formula
ErPd2PtAu
Alex-ID
agm005010363
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
183.44
ų
Cell a
4.2458
Å
Cell b
6.7469
Å
Cell c
6.4914
Å
α angle
99.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPd2PtAu
Er
2.00 · 20.0%
Pd
4.00 · 40.0%
Pt
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-54.9887
eV
Raw total energy
-54.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
4.1190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1733_spg11

Decomposition

ErPd4Au3 Er2Pd5Au3 Er2Pd5Au ErPt3

Computed at

2022-07-05 01:13:58.975723

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: agm005010363).

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 agm005010363
data_agm005010363
_cell_length_a     4.24576
_cell_length_b     6.74691
_cell_length_c     6.49140
_cell_angle_alpha  99.42225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.44256
_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 0.25000 0.77616 0.80734 1.00000
  Er2 Er 0.75000 0.22384 0.19266 1.00000
  Pd1 Pd 0.75000 0.63398 0.47427 1.00000
  Pd2 Pd 0.25000 0.36602 0.52573 1.00000
  Pd3 Pd 0.75000 0.46211 0.83051 1.00000
  Pd4 Pd 0.25000 0.53789 0.16949 1.00000
  Pt1 Pt 0.25000 0.20605 0.88210 1.00000
  Pt2 Pt 0.75000 0.79395 0.11790 1.00000
  Au1 Au 0.25000 0.94004 0.36622 1.00000
  Au2 Au 0.75000 0.05996 0.63378 1.00000
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