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Y3ErPd2

Alexandria ALEX

Alex-ID: agm005607619 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y3ErPd2
Alex-ID
agm005607619
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
315.02
ų
Cell a
3.7532
Å
Cell b
8.5374
Å
Cell c
9.8314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErPd2
Y
6.00 · 50.0%
Er
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.5958
eV/atom
Corrected total energy
-75.8250
eV
Raw total energy
-75.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
13.2746
Total magnetisation
0.6994
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

ErPd Y3Pd

Computed at

2023-08-25 09:24:34.617701

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: agm005607619).

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 agm005607619
data_agm005607619
_cell_length_a     3.75317
_cell_length_b     8.53737
_cell_length_c     9.83138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.01889
_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
  Y1 Y 0.00000 0.49099 0.93465 1.00000
  Y2 Y 0.00000 0.99099 0.06535 1.00000
  Y3 Y 0.50000 0.67149 0.21809 1.00000
  Y4 Y 0.50000 0.17149 0.78191 1.00000
  Y5 Y 0.00000 0.32826 0.28358 1.00000
  Y6 Y 0.00000 0.82826 0.71642 1.00000
  Er1 Er 0.50000 0.50825 0.56237 1.00000
  Er2 Er 0.50000 0.00825 0.43763 1.00000
  Pd1 Pd 0.50000 0.76473 0.93026 1.00000
  Pd2 Pd 0.50000 0.26473 0.06974 1.00000
  Pd3 Pd 0.00000 0.23629 0.56801 1.00000
  Pd4 Pd 0.00000 0.73629 0.43199 1.00000
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