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Er2ZnPd2

Alexandria ALEX

Alex-ID: agm003392003 · Space group: C2/c (#15)

Basic Information

Formula
Er2ZnPd2
Alex-ID
agm003392003
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.30
ų
Cell a
5.6329
Å
Cell b
5.6329
Å
Cell c
7.7940
Å
α angle
75.92
°
β angle
75.92
°
γ angle
58.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ZnPd2
Er
4.00 · 40.0%
Zn
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.7931
eV/atom
Corrected total energy
-49.5100
eV
Raw total energy
-49.5100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
4.5040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

ErZnPd ErPd

Computed at

2022-02-12 03:42:52.258773

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: agm003392003).

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 agm003392003
data_agm003392003
_cell_length_a     5.63295
_cell_length_b     5.63295
_cell_length_c     7.79403
_cell_angle_alpha  75.91964
_cell_angle_beta   75.91964
_cell_angle_gamma  58.88811
_cell_volume       203.30286
_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 0.49580 0.20563 0.14896 1.00000
  Er2 Er 0.79437 0.50420 0.35104 1.00000
  Er3 Er 0.50420 0.79437 0.85104 1.00000
  Er4 Er 0.20563 0.49580 0.64896 1.00000
  Zn1 Zn 0.18353 0.81647 0.25000 1.00000
  Zn2 Zn 0.81647 0.18353 0.75000 1.00000
  Pd1 Pd 0.73873 0.99946 0.50006 1.00000
  Pd2 Pd 0.00054 0.26127 0.99994 1.00000
  Pd3 Pd 0.26127 0.00054 0.49994 1.00000
  Pd4 Pd 0.99946 0.73873 0.00006 1.00000
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