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DyErSb2

Alexandria ALEX

Alex-ID: agm077940247 · Space group: C2/c (#15)

Basic Information

Formula
DyErSb2
Alex-ID
agm077940247
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
471.47
ų
Cell a
9.7653
Å
Cell b
9.7653
Å
Cell c
7.5664
Å
α angle
75.02
°
β angle
104.98
°
γ angle
53.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErSb2
Dy
4.00 · 25.0%
Er
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.1127
eV/atom
Corrected total energy
-87.4490
eV
Raw total energy
-87.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
1.8952
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

DyEr3Sb4 Dy3ErSb4

Computed at

2025-01-10 03:07:03

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: agm077940247).

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 agm077940247
data_agm077940247
_cell_length_a     9.76535
_cell_length_b     9.76535
_cell_length_c     7.56645
_cell_angle_alpha  75.01596
_cell_angle_beta   104.98404
_cell_angle_gamma  53.17632
_cell_volume       471.47034
_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 0.93710 0.93710 0.25000 1.00000
  Dy2 Dy 0.06290 0.06290 0.75000 1.00000
  Dy3 Dy 0.68798 0.68798 0.25000 1.00000
  Dy4 Dy 0.31202 0.31202 0.75000 1.00000
  Er1 Er 0.81291 0.81291 0.75000 1.00000
  Er2 Er 0.18709 0.18709 0.25000 1.00000
  Er3 Er 0.56201 0.56201 0.75000 1.00000
  Er4 Er 0.43799 0.43799 0.25000 1.00000
  Sb1 Sb 0.06388 0.56120 0.24846 1.00000
  Sb2 Sb 0.93612 0.43880 0.75154 1.00000
  Sb3 Sb 0.56120 0.06388 0.25154 1.00000
  Sb4 Sb 0.43880 0.93612 0.74846 1.00000
  Sb5 Sb 0.18824 0.68669 0.75155 1.00000
  Sb6 Sb 0.81176 0.31331 0.24845 1.00000
  Sb7 Sb 0.68669 0.18824 0.74845 1.00000
  Sb8 Sb 0.31331 0.81176 0.25155 1.00000
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