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DyErSb2

Alexandria ALEX

Alex-ID: agm005667792 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
DyErSb2
Alex-ID
agm005667792
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
236.51
ų
Cell a
4.3533
Å
Cell b
4.3533
Å
Cell c
14.4108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErSb2
Dy
2.00 · 25.0%
Er
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-1.0397
eV/atom
Corrected total energy
-43.1403
eV
Raw total energy
-43.1403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
1.4504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

DyEr3Sb4 Dy3ErSb4

Computed at

2023-07-13 10:06:47.365454

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: agm005667792).

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 agm005667792
data_agm005667792
_cell_length_a     4.35328
_cell_length_b     4.35328
_cell_length_c     14.41077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.51135
_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 0.66667 0.33333 0.25000 1.00000
  Dy2 Dy 0.33333 0.66667 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33333 0.66667 0.37840 1.00000
  Sb2 Sb 0.66667 0.33333 0.87840 1.00000
  Sb3 Sb 0.66667 0.33333 0.62160 1.00000
  Sb4 Sb 0.33333 0.66667 0.12160 1.00000
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