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HEAS Data Platform · Materials Science Database

Er3Ni2Pd

Alexandria ALEX

Alex-ID: agm035939641 · Space group: C2/m (#12)

Basic Information

Formula
Er3Ni2Pd
Alex-ID
agm035939641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.12
ų
Cell a
4.7993
Å
Cell b
7.5625
Å
Cell c
7.5819
Å
α angle
66.58
°
β angle
71.70
°
γ angle
71.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ni2Pd
Er
6.00 · 50.0%
Ni
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.5920
eV/atom
Corrected total energy
-68.0018
eV
Raw total energy
-68.0018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.2985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6667_spg12

Decomposition

ErNi ErPd

Computed at

2025-04-14 04:58:48

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: agm035939641).

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 agm035939641
data_agm035939641
_cell_length_a     4.79934
_cell_length_b     7.56247
_cell_length_c     7.58186
_cell_angle_alpha  66.58448
_cell_angle_beta   71.70022
_cell_angle_gamma  71.79263
_cell_volume       234.12126
_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 0.41541 0.91556 0.25328 1.00000
  Er2 Er 0.25046 0.75786 0.74071 1.00000
  Er3 Er 0.58459 0.08444 0.74672 1.00000
  Er4 Er 0.92161 0.41410 0.74300 1.00000
  Er5 Er 0.07839 0.58590 0.25700 1.00000
  Er6 Er 0.74954 0.24214 0.25929 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.16683 0.16749 0.50100 1.00000
  Ni4 Ni 0.83317 0.83251 0.49900 1.00000
  Pd1 Pd 0.66730 0.66500 0.99935 1.00000
  Pd2 Pd 0.33270 0.33500 0.00065 1.00000
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