Navigation

HEAS Data Platform · Materials Science Database

DyThOs

Alexandria ALEX

Alex-ID: agm005690728 · Space group: P2_1/m (#11)

Basic Information

Formula
DyThOs
Alex-ID
agm005690728
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.91
ų
Cell a
4.4554
Å
Cell b
5.4696
Å
Cell c
7.7900
Å
α angle
116.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyThOs
Dy
2.00 · 33.3%
Th
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.2434
eV/atom
Corrected total energy
-47.9722
eV
Raw total energy
-47.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
5.6207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_739_spg6

Decomposition

Dy5Os2 Th7Os3 DyOs2

Computed at

2023-06-17 07:16:44.221534

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: agm005690728).

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 agm005690728
data_agm005690728
_cell_length_a     4.45538
_cell_length_b     5.46964
_cell_length_c     7.79001
_cell_angle_alpha  116.49070
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       169.90554
_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 0.18397 0.43713 1.00000
  Dy2 Dy 0.25000 0.81603 0.56287 1.00000
  Th1 Th 0.75000 0.70463 0.93576 1.00000
  Th2 Th 0.25000 0.29537 0.06424 1.00000
  Os1 Os 0.75000 0.10865 0.79534 1.00000
  Os2 Os 0.25000 0.89135 0.20466 1.00000
Get direct link