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ErCd2Pd3

Alexandria ALEX

Alex-ID: agm034303621 · Space group: Cmmm (#65)

Basic Information

Formula
ErCd2Pd3
Alex-ID
agm034303621
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.67
ų
Cell a
7.0653
Å
Cell b
7.0653
Å
Cell c
3.7013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCd2Pd3
Er
1.00 · 16.7%
Cd
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.6277
eV/atom
Corrected total energy
-25.7545
eV
Raw total energy
-25.7545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_541_spg1

Decomposition

Cd2Pd Er2CdPd5 Cd9Pd2

Computed at

2025-04-15 07:37:49

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: agm034303621).

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 agm034303621
data_agm034303621
_cell_length_a     7.06525
_cell_length_b     7.06525
_cell_length_c     3.70129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20351
_cell_volume       110.66669
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66996 0.33004 0.00000 1.00000
  Cd2 Cd 0.33004 0.66996 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.16519 0.83481 0.50000 1.00000
  Pd3 Pd 0.83481 0.16519 0.50000 1.00000
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