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ErZnPd

Alexandria ALEX

Alex-ID: agm003606342 · Space group: C2/m (#12)

Basic Information

Formula
ErZnPd
Alex-ID
agm003606342
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.58
ų
Cell a
4.4105
Å
Cell b
5.4512
Å
Cell c
5.8003
Å
α angle
73.60
°
β angle
67.65
°
γ angle
66.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnPd
Er
2.00 · 33.3%
Zn
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.7088
eV/atom
Corrected total energy
-26.3208
eV
Raw total energy
-26.3208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
2.5278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

ErZnPd

Computed at

2022-03-10 07:23:36.711519

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: agm003606342).

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 agm003606342
data_agm003606342
_cell_length_a     4.41055
_cell_length_b     5.45115
_cell_length_c     5.80026
_cell_angle_alpha  73.59893
_cell_angle_beta   67.65375
_cell_angle_gamma  66.13694
_cell_volume       116.58453
_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 0.55085 0.20280 0.69550 1.00000
  Er2 Er 0.44915 0.79720 0.30450 1.00000
  Zn1 Zn 0.83594 0.22782 0.10029 1.00000
  Zn2 Zn 0.16406 0.77218 0.89971 1.00000
  Pd1 Pd 0.16869 0.36850 0.29413 1.00000
  Pd2 Pd 0.83131 0.63150 0.70587 1.00000
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