Navigation

HEAS Data Platform · Materials Science Database

Be4Ir3

Alexandria ALEX

Alex-ID: agm005486835 · Space group: I4/mmm (#139)

Basic Information

Formula
Be4Ir3
Alex-ID
agm005486835
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
75.33
ų
Cell a
9.6105
Å
Cell b
9.6105
Å
Cell c
9.6105
Å
α angle
163.06
°
β angle
163.06
°
γ angle
24.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Ir3
Be
4.00 · 57.1%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.4621
eV/atom
Corrected total energy
-44.7229
eV
Raw total energy
-44.7229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8886
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

BeIr Be2Ir

Computed at

2023-03-17 22:36:35.943194

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: agm005486835).

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 agm005486835
data_agm005486835
_cell_length_a     9.61046
_cell_length_b     9.61046
_cell_length_c     9.61046
_cell_angle_alpha  163.06096
_cell_angle_beta   163.06096
_cell_angle_gamma  24.04432
_cell_volume       75.33003
_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
  Be1 Be 0.86911 0.86911 0.00000 1.00000
  Be2 Be 0.13089 0.13089 0.00000 1.00000
  Be3 Be 0.56746 0.56746 0.00000 1.00000
  Be4 Be 0.43254 0.43254 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.69800 0.69800 0.00000 1.00000
  Ir3 Ir 0.30200 0.30200 0.00000 1.00000
Get direct link