Er2(Al3Os)3

Alexandria ALEX

Alex-ID: agm024632087 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Er2(Al3Os)3

Alex-ID

agm024632087

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

472.41

Å³

Cell a

7.5093

Cell b

7.5093

Cell c

9.5937

α angle

90.00

β angle

90.00

γ angle

119.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2(Al3Os)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0040

eV/atom

Formation energy

-0.5743

eV/atom

Corrected total energy

-169.1294

Raw total energy

-169.1294

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0179

DOS at Fermi level

15.3911

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Er3(Al3Os)4 Er2(Al5Os)3 Al2Os

Computed at

2024-12-15 12:21:52

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: agm024632087).

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 agm024632087
data_agm024632087
_cell_length_a     7.50928
_cell_length_b     7.50928
_cell_length_c     9.59368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.16139
_cell_volume       472.41126
_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 0.17476 0.49577 0.25000 1.00000
  Er2 Er 0.82524 0.50423 0.75000 1.00000
  Er3 Er 0.49577 0.17476 0.25000 1.00000
  Er4 Er 0.50423 0.82524 0.75000 1.00000
  Al1 Al 0.63082 0.63082 0.25000 1.00000
  Al2 Al 0.36918 0.36918 0.75000 1.00000
  Al3 Al 0.83681 0.50463 0.07176 1.00000
  Al4 Al 0.16319 0.49537 0.92824 1.00000
  Al5 Al 0.16319 0.49537 0.57176 1.00000
  Al6 Al 0.50463 0.83681 0.42824 1.00000
  Al7 Al 0.83681 0.50463 0.42824 1.00000
  Al8 Al 0.49537 0.16319 0.57176 1.00000
  Al9 Al 0.49537 0.16319 0.92824 1.00000
  Al10 Al 0.50463 0.83681 0.07176 1.00000
  Al11 Al 0.83524 0.83524 0.54661 1.00000
  Al12 Al 0.16476 0.16476 0.45339 1.00000
  Al13 Al 0.16476 0.16476 0.04661 1.00000
  Al14 Al 0.83524 0.83524 0.95339 1.00000
  Al15 Al 0.05156 0.83843 0.25000 1.00000
  Al16 Al 0.94844 0.16157 0.75000 1.00000
  Al17 Al 0.83843 0.05156 0.25000 1.00000
  Al18 Al 0.16157 0.94844 0.75000 1.00000
  Os1 Os 0.82670 0.17330 0.00000 1.00000
  Os2 Os 0.17330 0.82670 0.00000 1.00000
  Os3 Os 0.17330 0.82670 0.50000 1.00000
  Os4 Os 0.82670 0.17330 0.50000 1.00000
  Os5 Os 0.50000 0.50000 0.00000 1.00000
  Os6 Os 0.50000 0.50000 0.50000 1.00000

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