Navigation

HEAS Data Platform · Materials Science Database

Dy3OsI3

Alexandria ALEX

Alex-ID: agm047689550 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy3OsI3
Alex-ID
agm047689550
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
468.58
ų
Cell a
4.2848
Å
Cell b
8.8648
Å
Cell c
12.3589
Å
α angle
86.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3OsI3
Dy
6.00 · 42.9%
Os
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.9647
eV/atom
Corrected total energy
-72.8890
eV
Raw total energy
-72.8890
eV

Electronic Structure

Indirect band gap
0.0582
eV
Direct band gap
0.0582
eV
DOS at Fermi level
5.4038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Dy5Os2 Dy20Os5I24 DyOs2

Computed at

2024-10-27 00:37:19.077399

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: agm047689550).

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 agm047689550
data_agm047689550
_cell_length_a     4.28476
_cell_length_b     8.86478
_cell_length_c     12.35892
_cell_angle_alpha  86.53393
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.57632
_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 0.75000 0.24976 0.90036 1.00000
  Dy2 Dy 0.25000 0.75024 0.09964 1.00000
  Dy3 Dy 0.75000 0.85849 0.87223 1.00000
  Dy4 Dy 0.25000 0.14151 0.12777 1.00000
  Dy5 Dy 0.75000 0.90641 0.31048 1.00000
  Dy6 Dy 0.25000 0.09359 0.68952 1.00000
  Os1 Os 0.75000 0.95448 0.08822 1.00000
  Os2 Os 0.25000 0.04552 0.91178 1.00000
  I1 I 0.75000 0.43131 0.13259 1.00000
  I2 I 0.25000 0.56869 0.86741 1.00000
  I3 I 0.75000 0.85797 0.60789 1.00000
  I4 I 0.25000 0.14203 0.39211 1.00000
  I5 I 0.75000 0.34446 0.64093 1.00000
  I6 I 0.25000 0.65554 0.35907 1.00000
Get direct link