Navigation

HEAS Data Platform · Materials Science Database

Dy2BeIr2

Alexandria ALEX

Alex-ID: agm012399564 · Space group: Immm (#71)

Basic Information

Formula
Dy2BeIr2
Alex-ID
agm012399564
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
94.50
ų
Cell a
5.5153
Å
Cell b
5.5153
Å
Cell c
3.7861
Å
α angle
70.02
°
β angle
109.98
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2BeIr2
Dy
2.00 · 40.0%
Be
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7797
eV/atom
Corrected total energy
-34.5542
eV
Raw total energy
-34.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.5323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_352_spg71

Decomposition

Dy2BeIr2

Computed at

2024-12-08 03:57:29

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: agm012399564).

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 agm012399564
data_agm012399564
_cell_length_a     5.51527
_cell_length_b     5.51527
_cell_length_c     3.78613
_cell_angle_alpha  70.02367
_cell_angle_beta   109.97633
_cell_angle_gamma  116.34438
_cell_volume       94.49552
_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
  Dy1 Dy 0.30192 0.69808 0.30201 1.00000
  Dy2 Dy 0.69808 0.30192 0.69799 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.75362 0.75362 0.00000 1.00000
  Ir2 Ir 0.24638 0.24638 0.00000 1.00000
Get direct link