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Er2BeIr3

Alexandria ALEX

Alex-ID: agm005685124 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2BeIr3
Alex-ID
agm005685124
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.60
ų
Cell a
4.9894
Å
Cell b
4.9894
Å
Cell c
4.9894
Å
α angle
66.77
°
β angle
66.77
°
γ angle
66.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2BeIr3
Er
2.00 · 33.3%
Be
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.7984
eV/atom
Corrected total energy
-44.2252
eV
Raw total energy
-44.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Er2BeIr2 Er3Be2Ir5 ErIr2

Computed at

2023-08-07 05:37:38.374472

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: agm005685124).

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 agm005685124
data_agm005685124
_cell_length_a     4.98942
_cell_length_b     4.98942
_cell_length_c     4.98942
_cell_angle_alpha  66.76621
_cell_angle_beta   66.76621
_cell_angle_gamma  66.76621
_cell_volume       100.59517
_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 0.37235 0.37235 0.37235 1.00000
  Er2 Er 0.62765 0.62765 0.62765 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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