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Er3Cd2Au

Alexandria ALEX

Alex-ID: agm018716656 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Er3Cd2Au
Alex-ID
agm018716656
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
597.89
ų
Cell a
5.1705
Å
Cell b
8.8395
Å
Cell c
13.0816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Cd2Au
Er
12.00 · 50.0%
Cd
8.00 · 33.3%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.4517
eV/atom
Corrected total energy
-86.0919
eV
Raw total energy
-86.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
17.5235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1912_spg62

Decomposition

ErCd ErAu

Computed at

2025-04-13 14:09:10

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: agm018716656).

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 agm018716656
data_agm018716656
_cell_length_a     5.17046
_cell_length_b     8.83952
_cell_length_c     13.08164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.88837
_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 0.75000 0.89585 0.09953 1.00000
  Er2 Er 0.25000 0.10415 0.90047 1.00000
  Er3 Er 0.25000 0.39585 0.40047 1.00000
  Er4 Er 0.75000 0.60415 0.59953 1.00000
  Er5 Er 0.75000 0.24852 0.24823 1.00000
  Er6 Er 0.25000 0.75148 0.75177 1.00000
  Er7 Er 0.25000 0.74852 0.25177 1.00000
  Er8 Er 0.75000 0.25148 0.74823 1.00000
  Er9 Er 0.75000 0.92797 0.41571 1.00000
  Er10 Er 0.25000 0.07203 0.58429 1.00000
  Er11 Er 0.25000 0.42797 0.08429 1.00000
  Er12 Er 0.75000 0.57203 0.91571 1.00000
  Cd1 Cd 0.75000 0.27050 0.50525 1.00000
  Cd2 Cd 0.25000 0.72950 0.49475 1.00000
  Cd3 Cd 0.25000 0.77050 0.99475 1.00000
  Cd4 Cd 0.75000 0.22950 0.00525 1.00000
  Cd5 Cd 0.75000 0.58394 0.36121 1.00000
  Cd6 Cd 0.25000 0.41606 0.63879 1.00000
  Cd7 Cd 0.25000 0.08394 0.13879 1.00000
  Cd8 Cd 0.75000 0.91606 0.86121 1.00000
  Au1 Au 0.75000 0.56807 0.14087 1.00000
  Au2 Au 0.25000 0.43193 0.85913 1.00000
  Au3 Au 0.25000 0.06807 0.35913 1.00000
  Au4 Au 0.75000 0.93193 0.64087 1.00000
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