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DyEr5Sb4

Alexandria ALEX

Alex-ID: agm003654792 · Space group: C2/m (#12)

Basic Information

Formula
DyEr5Sb4
Alex-ID
agm003654792
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.11
ų
Cell a
4.2763
Å
Cell b
8.3431
Å
Cell c
9.4918
Å
α angle
105.61
°
β angle
103.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5Sb4
Dy
1.00 · 10.0%
Er
5.00 · 50.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2449
eV/atom
Formation energy
-0.6915
eV/atom
Corrected total energy
-50.8225
eV
Raw total energy
-50.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
5.4522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

Dy5Er5Sb6 Er5Sb3 Dy3ErSb4

Computed at

2022-04-07 23:24:51.991780

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: agm003654792).

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 agm003654792
data_agm003654792
_cell_length_a     4.27633
_cell_length_b     8.34309
_cell_length_c     9.49181
_cell_angle_alpha  105.60967
_cell_angle_beta   103.01842
_cell_angle_gamma  90.00000
_cell_volume       317.11049
_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 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.82014 0.64973 0.64027 1.00000
  Er2 Er 0.83786 0.18138 0.67572 1.00000
  Er3 Er 0.16214 0.81862 0.32428 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.17986 0.35027 0.35973 1.00000
  Sb1 Sb 0.32988 0.91492 0.65977 1.00000
  Sb2 Sb 0.99056 0.73955 0.98112 1.00000
  Sb3 Sb 0.67012 0.08508 0.34023 1.00000
  Sb4 Sb 0.00944 0.26045 0.01888 1.00000
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