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Dy2ErBiSb2

Alexandria ALEX

Alex-ID: agm052869413 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Dy2ErBiSb2
Alex-ID
agm052869413
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
181.04
ų
Cell a
4.3964
Å
Cell b
4.3964
Å
Cell c
10.8152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErBiSb2
Dy
2.00 · 33.3%
Er
1.00 · 16.7%
Bi
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.0259
eV/atom
Corrected total energy
-32.0515
eV
Raw total energy
-32.0515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1819
eV
DOS at Fermi level
1.2382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

DyEr3Sb4 Dy3ErSb4 Dy3ErBi4

Computed at

2025-01-16 02:01:12

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: agm052869413).

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 agm052869413
data_agm052869413
_cell_length_a     4.39644
_cell_length_b     4.39644
_cell_length_c     10.81520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.03744
_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 0.17304 1.00000
  Dy2 Dy 0.66667 0.33333 0.82696 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33333 0.66667 0.66276 1.00000
  Sb2 Sb 0.66667 0.33333 0.33724 1.00000
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