Navigation

HEAS Data Platform · Materials Science Database

Be2IrRh

Alexandria ALEX

Alex-ID: agm002801686 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Be2IrRh
Alex-ID
agm002801686
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
95.50
ų
Cell a
5.9176
Å
Cell b
5.9176
Å
Cell c
4.9947
Å
α angle
53.67
°
β angle
53.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2IrRh
Be
4.00 · 50.0%
Ir
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5500
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-47.7547
eV
Raw total energy
-47.7547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Be2IrRh

Computed at

2016-03-17 04:01:12

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: agm002801686).

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 agm002801686
data_agm002801686
_cell_length_a     5.91762
_cell_length_b     5.91762
_cell_length_c     4.99468
_cell_angle_alpha  53.67305
_cell_angle_beta   53.67305
_cell_angle_gamma  90.00000
_cell_volume       95.50232
_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 0.62202 0.12500 0.25000 1.00000
  Be2 Be 0.12798 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.37798 0.75000 1.00000
  Be4 Be 0.87500 0.87202 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
Get direct link