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Dy2CuSb

Alexandria ALEX

Alex-ID: agm003629324 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy2CuSb
Alex-ID
agm003629324
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.96
ų
Cell a
4.1467
Å
Cell b
6.0375
Å
Cell c
8.4094
Å
α angle
111.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CuSb
Dy
4.00 · 50.0%
Cu
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.6268
eV/atom
Corrected total energy
-39.9937
eV
Raw total energy
-39.9937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
8.1492
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Dy5Sb3 DyCu2 DySb

Computed at

2022-04-14 09:21:02.846495

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: agm003629324).

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 agm003629324
data_agm003629324
_cell_length_a     4.14666
_cell_length_b     6.03753
_cell_length_c     8.40940
_cell_angle_alpha  111.44481
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.95906
_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 0.20606 0.44461 1.00000
  Dy2 Dy 0.25000 0.79394 0.55539 1.00000
  Dy3 Dy 0.25000 0.78137 0.09223 1.00000
  Dy4 Dy 0.75000 0.21863 0.90777 1.00000
  Cu1 Cu 0.75000 0.64822 0.29010 1.00000
  Cu2 Cu 0.25000 0.35178 0.70990 1.00000
  Sb1 Sb 0.25000 0.33334 0.20780 1.00000
  Sb2 Sb 0.75000 0.66666 0.79220 1.00000
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