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Dy2BIr2

Alexandria ALEX

Alex-ID: agm003400548 · Space group: C2/c (#15)

Basic Information

Formula
Dy2BIr2
Alex-ID
agm003400548
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
185.82
ų
Cell a
5.7492
Å
Cell b
5.7492
Å
Cell c
6.7762
Å
α angle
82.34
°
β angle
82.34
°
γ angle
57.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2BIr2
Dy
4.00 · 40.0%
B
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.6554
eV/atom
Corrected total energy
-73.7677
eV
Raw total energy
-73.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

Dy4Ir3 Dy(BIr)2 DyB4

Computed at

2022-02-09 19:20:06.291707

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: agm003400548).

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 agm003400548
data_agm003400548
_cell_length_a     5.74916
_cell_length_b     5.74916
_cell_length_c     6.77621
_cell_angle_alpha  82.34008
_cell_angle_beta   82.34008
_cell_angle_gamma  57.07391
_cell_volume       185.82055
_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 0.47303 0.23281 0.14439 1.00000
  Dy2 Dy 0.76719 0.52697 0.35561 1.00000
  Dy3 Dy 0.52697 0.76719 0.85561 1.00000
  Dy4 Dy 0.23281 0.47303 0.64439 1.00000
  B1 B 0.04608 0.95392 0.25000 1.00000
  B2 B 0.95392 0.04608 0.75000 1.00000
  Ir1 Ir 0.75928 0.99774 0.51672 1.00000
  Ir2 Ir 0.00226 0.24072 0.98328 1.00000
  Ir3 Ir 0.24072 0.00226 0.48328 1.00000
  Ir4 Ir 0.99774 0.75928 0.01672 1.00000
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