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Dy2MoOs3

Alexandria ALEX

Alex-ID: agm005686456 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Dy2MoOs3
Alex-ID
agm005686456
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
221.71
ų
Cell a
5.4800
Å
Cell b
5.4800
Å
Cell c
8.5249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MoOs3
Dy
4.00 · 33.3%
Mo
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-110.6422
eV
Raw total energy
-110.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.2558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Dy2MoOs3

Computed at

2023-08-22 19:36:04.862307

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: agm005686456).

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 agm005686456
data_agm005686456
_cell_length_a     5.48002
_cell_length_b     5.48002
_cell_length_c     8.52488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       221.70891
_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 0.66667 0.33333 0.43465 1.00000
  Dy2 Dy 0.33333 0.66667 0.56535 1.00000
  Dy3 Dy 0.33333 0.66667 0.93465 1.00000
  Dy4 Dy 0.66667 0.33333 0.06535 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.17260 0.34519 0.25000 1.00000
  Os2 Os 0.34519 0.17260 0.75000 1.00000
  Os3 Os 0.82740 0.65481 0.75000 1.00000
  Os4 Os 0.17260 0.82740 0.25000 1.00000
  Os5 Os 0.82740 0.17260 0.75000 1.00000
  Os6 Os 0.65481 0.82740 0.25000 1.00000
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