Er3Al2Co

Alexandria ALEX

Alex-ID: agm005753219 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Er3Al2Co

Alex-ID

agm005753219

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

541.54

Å³

Cell a

4.4193

Cell b

10.3416

Cell c

11.8493

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3Al2Co

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0696

eV/atom

Formation energy

-0.3309

eV/atom

Corrected total energy

-121.1555

Raw total energy

-121.1555

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0368

DOS at Fermi level

18.5017

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

Er3Al5Co Er4AlCo ErAl2Co

Computed at

2023-08-07 04:02:01.793933

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: agm005753219).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005753219
data_agm005753219
_cell_length_a     4.41930
_cell_length_b     10.34163
_cell_length_c     11.84929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.54488
_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 0.25000 0.38432 0.05452 1.00000
  Er2 Er 0.75000 0.61568 0.94548 1.00000
  Er3 Er 0.75000 0.88432 0.44548 1.00000
  Er4 Er 0.25000 0.11568 0.55452 1.00000
  Er5 Er 0.25000 0.70640 0.23690 1.00000
  Er6 Er 0.75000 0.29360 0.76310 1.00000
  Er7 Er 0.75000 0.20640 0.26310 1.00000
  Er8 Er 0.25000 0.79360 0.73690 1.00000
  Er9 Er 0.25000 0.43630 0.38400 1.00000
  Er10 Er 0.75000 0.56370 0.61600 1.00000
  Er11 Er 0.75000 0.93630 0.11600 1.00000
  Er12 Er 0.25000 0.06370 0.88400 1.00000
  Al1 Al 0.25000 0.69733 0.48581 1.00000
  Al2 Al 0.75000 0.30267 0.51419 1.00000
  Al3 Al 0.75000 0.19733 0.01419 1.00000
  Al4 Al 0.25000 0.80267 0.98581 1.00000
  Al5 Al 0.25000 0.00886 0.29520 1.00000
  Al6 Al 0.75000 0.99114 0.70480 1.00000
  Al7 Al 0.75000 0.50886 0.20480 1.00000
  Al8 Al 0.25000 0.49114 0.79520 1.00000
  Co1 Co 0.25000 0.13009 0.11291 1.00000
  Co2 Co 0.75000 0.86991 0.88709 1.00000
  Co3 Co 0.75000 0.63009 0.38709 1.00000
  Co4 Co 0.25000 0.36991 0.61291 1.00000

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