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Er2Be4Ir5

Alexandria ALEX

Alex-ID: agm005667280 · Space group: Fmmm (#69)

Basic Information

Formula
Er2Be4Ir5
Alex-ID
agm005667280
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
164.24
ų
Cell a
5.6650
Å
Cell b
5.4642
Å
Cell c
6.8206
Å
α angle
77.57
°
β angle
65.46
°
γ angle
58.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Be4Ir5
Er
2.00 · 18.2%
Be
4.00 · 36.4%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.6551
eV/atom
Corrected total energy
-75.5419
eV
Raw total energy
-75.5419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_188_spg69

Decomposition

Er3Be2Ir5 Be2Ir ErIr2

Computed at

2023-06-21 10:05:04.924407

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: agm005667280).

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 agm005667280
data_agm005667280
_cell_length_a     5.66503
_cell_length_b     5.46422
_cell_length_c     6.82057
_cell_angle_alpha  77.56828
_cell_angle_beta   65.46242
_cell_angle_gamma  58.77669
_cell_volume       164.24369
_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 0.86483 1.00000 0.27035 1.00000
  Er2 Er 0.13517 0.00000 0.72965 1.00000
  Be1 Be 0.47486 0.31542 0.73486 1.00000
  Be2 Be 0.52514 0.68458 0.26514 1.00000
  Be3 Be 0.20972 0.31542 0.26514 1.00000
  Be4 Be 0.79028 0.68458 0.73486 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.25000 0.50000 0.50000 1.00000
  Ir5 Ir 0.75000 0.50000 0.50000 1.00000
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