Navigation

HEAS Data Platform · Materials Science Database

Y2BeIr2

Alexandria ALEX

Alex-ID: agm003400520 · Space group: C2/c (#15)

Basic Information

Formula
Y2BeIr2
Alex-ID
agm003400520
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.46
ų
Cell a
5.7257
Å
Cell b
5.7257
Å
Cell c
7.1876
Å
α angle
78.99
°
β angle
78.99
°
γ angle
56.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BeIr2
Y
4.00 · 40.0%
Be
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7334
eV/atom
Corrected total energy
-76.0827
eV
Raw total energy
-76.0827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
4.8855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

Y2BeIr2

Computed at

2022-02-09 19:39:03.773487

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: agm003400520).

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 agm003400520
data_agm003400520
_cell_length_a     5.72572
_cell_length_b     5.72572
_cell_length_c     7.18756
_cell_angle_alpha  78.99053
_cell_angle_beta   78.99053
_cell_angle_gamma  56.79643
_cell_volume       192.46168
_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
  Y1 Y 0.48715 0.21891 0.14704 1.00000
  Y2 Y 0.78109 0.51285 0.35296 1.00000
  Y3 Y 0.51285 0.78109 0.85296 1.00000
  Y4 Y 0.21891 0.48715 0.64704 1.00000
  Be1 Be 0.09230 0.90770 0.25000 1.00000
  Be2 Be 0.90770 0.09230 0.75000 1.00000
  Ir1 Ir 0.73943 0.00487 0.51080 1.00000
  Ir2 Ir 0.99513 0.26057 0.98920 1.00000
  Ir3 Ir 0.26057 0.99513 0.48920 1.00000
  Ir4 Ir 0.00487 0.73943 0.01080 1.00000
Get direct link