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Dy2Cd2Os

Alexandria ALEX

Alex-ID: agm012811802 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Cd2Os
Alex-ID
agm012811802
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.31
ų
Cell a
10.2185
Å
Cell b
10.2185
Å
Cell c
10.2185
Å
α angle
160.80
°
β angle
160.80
°
γ angle
27.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cd2Os
Dy
2.00 · 40.0%
Cd
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2719
eV/atom
Corrected total energy
-23.6437
eV
Raw total energy
-23.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
2.5305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4149_spg12

Decomposition

DyCd2 Dy6Cd5Os DyOs2

Computed at

2025-02-27 03:18:11

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: agm012811802).

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 agm012811802
data_agm012811802
_cell_length_a     10.21847
_cell_length_b     10.21847
_cell_length_c     10.21847
_cell_angle_alpha  160.80318
_cell_angle_beta   160.80318
_cell_angle_gamma  27.27850
_cell_volume       115.31391
_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 0.58395 0.58395 0.00000 1.00000
  Dy2 Dy 0.41605 0.41605 0.00000 1.00000
  Cd1 Cd 0.79719 0.79719 0.00000 1.00000
  Cd2 Cd 0.20281 0.20281 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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