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Dy3B9Os2

Alexandria ALEX

Alex-ID: agm003358992 · Space group: Immm (#71)

Basic Information

Formula
Dy3B9Os2
Alex-ID
agm003358992
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.48
ų
Cell a
3.1546
Å
Cell b
7.9644
Å
Cell c
7.9644
Å
α angle
59.86
°
β angle
78.58
°
γ angle
78.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3B9Os2
Dy
3.00 · 21.4%
B
9.00 · 64.3%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4427
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-99.0203
eV
Raw total energy
-99.0203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
8.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_131_spg71

Decomposition

Dy2B6Os Os

Computed at

2022-02-04 11:35:44.780678

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: agm003358992).

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 agm003358992
data_agm003358992
_cell_length_a     3.15463
_cell_length_b     7.96439
_cell_length_c     7.96439
_cell_angle_alpha  59.86407
_cell_angle_beta   78.57730
_cell_angle_gamma  78.57730
_cell_volume       168.47681
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.73106 0.26894 0.26894 1.00000
  Dy3 Dy 0.26894 0.73106 0.73106 1.00000
  B1 B 0.00000 0.50000 0.50000 1.00000
  B2 B 0.63559 0.04399 0.68484 1.00000
  B3 B 0.36441 0.95601 0.31516 1.00000
  B4 B 0.63559 0.68484 0.04399 1.00000
  B5 B 0.36441 0.31516 0.95601 1.00000
  B6 B 0.86853 0.87783 0.38511 1.00000
  B7 B 0.13147 0.12217 0.61489 1.00000
  B8 B 0.86853 0.38511 0.87783 1.00000
  B9 B 0.13147 0.61489 0.12217 1.00000
  Os1 Os 0.50000 0.32515 0.67485 1.00000
  Os2 Os 0.50000 0.67485 0.32515 1.00000
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