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Y(Er3Pd)2

Alexandria ALEX

Alex-ID: agm005642886 · Space group: C2/m (#12)

Basic Information

Formula
Y(Er3Pd)2
Alex-ID
agm005642886
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.71
ų
Cell a
3.6532
Å
Cell b
8.1852
Å
Cell c
8.6089
Å
α angle
79.43
°
β angle
77.75
°
γ angle
77.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Er3Pd)2
Y
1.00 · 11.1%
Er
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.3773
eV/atom
Corrected total energy
-47.6211
eV
Raw total energy
-47.6211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0807
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

Y5Er Er3Pd Er2Pd

Computed at

2023-07-10 15:47:39.567359

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: agm005642886).

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 agm005642886
data_agm005642886
_cell_length_a     3.65323
_cell_length_b     8.18519
_cell_length_c     8.60893
_cell_angle_alpha  79.42819
_cell_angle_beta   77.75006
_cell_angle_gamma  77.10524
_cell_volume       242.70584
_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 0.50000 0.50000 1.00000
  Er1 Er 0.03255 0.12460 0.81029 1.00000
  Er2 Er 0.28672 0.31638 0.11018 1.00000
  Er3 Er 0.71328 0.68362 0.88982 1.00000
  Er4 Er 0.30562 0.83409 0.55468 1.00000
  Er5 Er 0.69438 0.16591 0.44532 1.00000
  Er6 Er 0.96745 0.87540 0.18971 1.00000
  Pd1 Pd 0.40378 0.42226 0.77018 1.00000
  Pd2 Pd 0.59622 0.57774 0.22982 1.00000
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