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Dy3Cu2Os7

Alexandria ALEX

Alex-ID: agm024808508 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Cu2Os7
Alex-ID
agm024808508
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.50
ų
Cell a
5.2327
Å
Cell b
5.2327
Å
Cell c
9.2612
Å
α angle
73.48
°
β angle
106.52
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Cu2Os7
Dy
3.00 · 25.0%
Cu
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.1257
eV/atom
Corrected total energy
-102.2479
eV
Raw total energy
-102.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Os Cu DyOs2

Computed at

2025-05-16 00:08:08

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: agm024808508).

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 agm024808508
data_agm024808508
_cell_length_a     5.23268
_cell_length_b     5.23268
_cell_length_c     9.26116
_cell_angle_alpha  73.47959
_cell_angle_beta   106.52041
_cell_angle_gamma  119.96409
_cell_volume       207.50126
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.14112 0.85888 0.92321 1.00000
  Dy3 Dy 0.85888 0.14112 0.07679 1.00000
  Cu1 Cu 0.33485 0.66515 0.50389 1.00000
  Cu2 Cu 0.66515 0.33485 0.49611 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.07770 0.41641 0.74431 1.00000
  Os3 Os 0.58359 0.92230 0.74431 1.00000
  Os4 Os 0.58414 0.41586 0.74431 1.00000
  Os5 Os 0.92230 0.58359 0.25569 1.00000
  Os6 Os 0.41586 0.58414 0.25569 1.00000
  Os7 Os 0.41641 0.07770 0.25569 1.00000
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