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Dy3ZrOs3

Alexandria ALEX

Alex-ID: agm012479093 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy3ZrOs3
Alex-ID
agm012479093
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
304.40
ų
Cell a
6.7550
Å
Cell b
6.7550
Å
Cell c
6.6839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ZrOs3
Dy
6.00 · 42.9%
Zr
2.00 · 14.3%
Os
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-115.1512
eV
Raw total energy
-115.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.3034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2707_spg65

Decomposition

Dy5Os2 ZrOs DyOs2

Computed at

2024-06-28 11:35:22.392372

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: agm012479093).

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 agm012479093
data_agm012479093
_cell_length_a     6.75497
_cell_length_b     6.75497
_cell_length_c     6.68388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.54749
_cell_volume       304.39888
_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 0.74569 0.25431 0.50000 1.00000
  Dy2 Dy 0.75180 0.75180 0.50000 1.00000
  Dy3 Dy 0.24820 0.24820 0.50000 1.00000
  Dy4 Dy 0.77191 0.77191 0.00000 1.00000
  Dy5 Dy 0.22809 0.22809 0.00000 1.00000
  Dy6 Dy 0.25431 0.74569 0.50000 1.00000
  Zr1 Zr 0.72380 0.27620 0.00000 1.00000
  Zr2 Zr 0.27620 0.72380 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.24205 1.00000
  Os2 Os 0.00000 0.50000 0.76063 1.00000
  Os3 Os 0.50000 0.00000 0.76063 1.00000
  Os4 Os 0.00000 0.50000 0.23937 1.00000
  Os5 Os 0.50000 0.00000 0.23937 1.00000
  Os6 Os 0.50000 0.50000 0.75795 1.00000
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