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DyBeOs

Alexandria ALEX

Alex-ID: agm005697669 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyBeOs
Alex-ID
agm005697669
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.09
ų
Cell a
5.2570
Å
Cell b
5.1522
Å
Cell c
5.1522
Å
α angle
60.61
°
β angle
59.32
°
γ angle
59.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBeOs
Dy
2.00 · 33.3%
Be
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.2361
eV/atom
Corrected total energy
-40.5357
eV
Raw total energy
-40.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
3.5074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Dy5Os2 Be3Os DyOs2

Computed at

2023-06-16 21:57:40.441593

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: agm005697669).

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 agm005697669
data_agm005697669
_cell_length_a     5.25699
_cell_length_b     5.15217
_cell_length_c     5.15217
_cell_angle_alpha  60.61457
_cell_angle_beta   59.32468
_cell_angle_gamma  59.32467
_cell_volume       98.09031
_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 0.87067 0.37933 0.37933 1.00000
  Dy2 Dy 0.12933 0.62067 0.62067 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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