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Dy2ErSb3

Alexandria ALEX

Alex-ID: agm053389613 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy2ErSb3
Alex-ID
agm053389613
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
177.35
ų
Cell a
4.3691
Å
Cell b
4.3691
Å
Cell c
10.7277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErSb3
Dy
2.00 · 33.3%
Er
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1182
eV/atom
Corrected total energy
-32.8465
eV
Raw total energy
-32.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2045
eV
DOS at Fermi level
1.2345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1689_spg12

Decomposition

DyEr3Sb4 Dy3ErSb4

Computed at

2024-12-04 09:44:12

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: agm053389613).

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 agm053389613
data_agm053389613
_cell_length_a     4.36911
_cell_length_b     4.36911
_cell_length_c     10.72772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.34703
_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 0.33333 0.66667 0.66743 1.00000
  Dy2 Dy 0.66667 0.33333 0.33257 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.16482 1.00000
  Sb3 Sb 0.66667 0.33333 0.83518 1.00000
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