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HEAS Data Platform · Materials Science Database

Er4Ni2Pd

Alexandria ALEX

Alex-ID: agm003459331 · Space group: P1 (#1)

Basic Information

Formula
Er4Ni2Pd
Alex-ID
agm003459331
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.62
ų
Cell a
7.4264
Å
Cell b
8.0711
Å
Cell c
7.1614
Å
α angle
112.90
°
β angle
106.79
°
γ angle
114.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ni2Pd
Er
8.00 · 57.1%
Ni
4.00 · 28.6%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.4894
eV/atom
Corrected total energy
-76.8753
eV
Raw total energy
-76.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
9.4492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Er2Pd ErNi

Computed at

2022-02-18 14:39:30.760171

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: agm003459331).

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 agm003459331
data_agm003459331
_cell_length_a     7.42636
_cell_length_b     8.07112
_cell_length_c     7.16136
_cell_angle_alpha  112.89937
_cell_angle_beta   106.79110
_cell_angle_gamma  114.27979
_cell_volume       304.61699
_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 0.84923 0.27667 0.22218 1.00000
  Er2 Er 0.24233 0.52854 0.09760 1.00000
  Er3 Er 0.98307 0.65973 0.75519 1.00000
  Er4 Er 0.75322 0.96134 0.65901 1.00000
  Er5 Er 0.45464 0.10560 0.37968 1.00000
  Er6 Er 0.35648 0.17542 0.86260 1.00000
  Er7 Er 0.42419 0.53937 0.68686 1.00000
  Er8 Er 0.87859 0.73844 0.24537 1.00000
  Ni1 Ni 0.76630 0.35471 0.85513 1.00000
  Ni2 Ni 0.59860 0.88083 0.16016 1.00000
  Ni3 Ni 0.57213 0.47075 0.35100 1.00000
  Ni4 Ni 0.01772 0.20206 0.56283 1.00000
  Pd1 Pd 0.27615 0.77439 0.55212 1.00000
  Pd2 Pd 0.07734 0.08214 0.11028 1.00000
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