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HEAS Data Platform · Materials Science Database

Er2Al5Ni4

Alexandria ALEX

Alex-ID: agm003365862 · Space group: Fmmm (#69)

Basic Information

Formula
Er2Al5Ni4
Alex-ID
agm003365862
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
179.69
ų
Cell a
5.2454
Å
Cell b
5.1928
Å
Cell c
8.0809
Å
α angle
80.57
°
β angle
71.06
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al5Ni4
Er
2.00 · 18.2%
Al
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.5653
eV/atom
Corrected total energy
-57.2071
eV
Raw total energy
-57.2071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

ErAl3Ni2 ErAlNi AlNi

Computed at

2022-02-04 23:17:30.614759

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: agm003365862).

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 agm003365862
data_agm003365862
_cell_length_a     5.24542
_cell_length_b     5.19278
_cell_length_c     8.08095
_cell_angle_alpha  80.56536
_cell_angle_beta   71.06140
_cell_angle_gamma  59.66409
_cell_volume       179.68946
_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 0.86918 0.00000 0.26165 1.00000
  Er2 Er 0.13082 0.00000 0.73835 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.47225 0.31487 0.74063 1.00000
  Ni2 Ni 0.52775 0.68513 0.25937 1.00000
  Ni3 Ni 0.21288 0.31487 0.25937 1.00000
  Ni4 Ni 0.78712 0.68513 0.74063 1.00000
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