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DyB2Os

Alexandria ALEX

Alex-ID: agm005249158 · Space group: Pnma (#62)

Basic Information

Formula
DyB2Os
Alex-ID
agm005249158
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
200.54
ų
Cell a
5.3195
Å
Cell b
5.9056
Å
Cell c
6.3837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyB2Os
Dy
4.00 · 25.0%
B
8.00 · 50.0%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5744
eV/atom
Corrected total energy
-125.9443
eV
Raw total energy
-125.9442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_641_spg62

Decomposition

DyB2Os

Computed at

2023-05-07 00:21:01.009997

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: agm005249158).

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 agm005249158
data_agm005249158
_cell_length_a     5.31949
_cell_length_b     5.90558
_cell_length_c     6.38371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.54211
_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 0.25000 0.00983 0.33567 1.00000
  Dy2 Dy 0.25000 0.50983 0.16433 1.00000
  Dy3 Dy 0.75000 0.99017 0.66433 1.00000
  Dy4 Dy 0.75000 0.49017 0.83567 1.00000
  B1 B 0.08239 0.36339 0.53981 1.00000
  B2 B 0.41761 0.86339 0.96019 1.00000
  B3 B 0.58239 0.63661 0.46019 1.00000
  B4 B 0.91761 0.13661 0.03981 1.00000
  B5 B 0.91761 0.63661 0.46019 1.00000
  B6 B 0.58239 0.13661 0.03981 1.00000
  B7 B 0.41761 0.36339 0.53981 1.00000
  B8 B 0.08239 0.86339 0.96019 1.00000
  Os1 Os 0.25000 0.17709 0.81959 1.00000
  Os2 Os 0.25000 0.67709 0.68041 1.00000
  Os3 Os 0.75000 0.82291 0.18041 1.00000
  Os4 Os 0.75000 0.32291 0.31959 1.00000
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