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Dy3Ho3Tl2Os

Alexandria ALEX

Alex-ID: agm034641398 · Space group: P-62m (#189)

Basic Information

Formula
Dy3Ho3Tl2Os
Alex-ID
agm034641398
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
247.94
ų
Cell a
8.5457
Å
Cell b
8.5457
Å
Cell c
3.9203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho3Tl2Os
Dy
3.00 · 33.3%
Ho
3.00 · 33.3%
Tl
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-46.0580
eV
Raw total energy
-46.0579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8773
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Dy9Tl4 Dy5Tl3 Ho4TlOs Dy4TlOs

Computed at

2025-02-04 12:11:56

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: agm034641398).

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 agm034641398
data_agm034641398
_cell_length_a     8.54570
_cell_length_b     8.54570
_cell_length_c     3.92027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       247.93737
_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 0.75770 0.00000 1.00000
  Dy2 Dy 0.24230 0.24230 0.00000 1.00000
  Dy3 Dy 0.75770 0.00000 0.00000 1.00000
  Ho1 Ho 0.38443 0.00000 0.50000 1.00000
  Ho2 Ho 0.61557 0.61557 0.50000 1.00000
  Ho3 Ho 0.00000 0.38443 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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