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ErCd3Pd2

Alexandria ALEX

Alex-ID: agm005608723 · Space group: Pmc2_1 (#26)

Basic Information

Formula
ErCd3Pd2
Alex-ID
agm005608723
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
249.02
ų
Cell a
3.8936
Å
Cell b
7.1982
Å
Cell c
8.8852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCd3Pd2
Er
2.00 · 16.7%
Cd
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-41.2552
eV
Raw total energy
-41.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

ErCdPd Cd9Pd2 ErCdPd2

Computed at

2023-08-24 02:53:57.453900

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: agm005608723).

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 agm005608723
data_agm005608723
_cell_length_a     3.89360
_cell_length_b     7.19816
_cell_length_c     8.88520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.02327
_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 0.50000 0.54021 0.59260 1.00000
  Er2 Er 0.50000 0.04021 0.40740 1.00000
  Cd1 Cd 0.00000 0.45457 0.91772 1.00000
  Cd2 Cd 0.00000 0.95457 0.08228 1.00000
  Cd3 Cd 0.50000 0.63855 0.18202 1.00000
  Cd4 Cd 0.50000 0.13855 0.81798 1.00000
  Cd5 Cd 0.00000 0.36937 0.31061 1.00000
  Cd6 Cd 0.00000 0.86937 0.68939 1.00000
  Pd1 Pd 0.50000 0.74663 0.88717 1.00000
  Pd2 Pd 0.50000 0.24663 0.11283 1.00000
  Pd3 Pd 0.00000 0.25069 0.60506 1.00000
  Pd4 Pd 0.00000 0.75069 0.39494 1.00000
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