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ErNiPd

Alexandria ALEX

Alex-ID: agm005696708 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ErNiPd
Alex-ID
agm005696708
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.90
ų
Cell a
5.1275
Å
Cell b
5.2289
Å
Cell c
5.2289
Å
α angle
62.55
°
β angle
60.64
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNiPd
Er
2.00 · 33.3%
Ni
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.6499
eV/atom
Corrected total energy
-34.9786
eV
Raw total energy
-34.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.3029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Er3Pd4 ErNi3 Er3Pd5

Computed at

2023-06-17 22:38:38.740005

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: agm005696708).

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 agm005696708
data_agm005696708
_cell_length_a     5.12746
_cell_length_b     5.22891
_cell_length_c     5.22891
_cell_angle_alpha  62.54570
_cell_angle_beta   60.63974
_cell_angle_gamma  60.63973
_cell_volume       101.89943
_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 0.88203 0.36797 0.36797 1.00000
  Er2 Er 0.11797 0.63203 0.63203 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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