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Er2Cd3Pd4

Alexandria ALEX

Alex-ID: agm003334603 · Space group: P-3m1 (#164)

Basic Information

Formula
Er2Cd3Pd4
Alex-ID
agm003334603
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
174.89
ų
Cell a
4.7236
Å
Cell b
4.7623
Å
Cell c
8.9542
Å
α angle
89.31
°
β angle
90.00
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Cd3Pd4
Er
2.00 · 22.2%
Cd
3.00 · 33.3%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.6402
eV/atom
Corrected total energy
-38.4293
eV
Raw total energy
-38.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
4.7358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

ErCdPd Cd9Pd2 ErCdPd2

Computed at

2022-01-30 00:15:06.038525

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: agm003334603).

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 agm003334603
data_agm003334603
_cell_length_a     4.72358
_cell_length_b     4.76233
_cell_length_c     8.95423
_cell_angle_alpha  89.30562
_cell_angle_beta   90.00000
_cell_angle_gamma  119.73121
_cell_volume       174.89475
_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 0.33221 0.66442 0.21383 1.00000
  Er2 Er 0.66779 0.33558 0.78617 1.00000
  Cd1 Cd 0.33542 0.67084 0.57382 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.66458 0.32916 0.42618 1.00000
  Pd1 Pd 0.66614 0.33228 0.10733 1.00000
  Pd2 Pd 0.00253 0.00506 0.66186 1.00000
  Pd3 Pd 0.99747 0.99494 0.33814 1.00000
  Pd4 Pd 0.33386 0.66772 0.89267 1.00000
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