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DyErB4

Alexandria ALEX

Alex-ID: agm005826432 · Space group: I-4m2 (#119)

Basic Information

Formula
DyErB4
Alex-ID
agm005826432
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
72.55
ų
Cell a
3.5522
Å
Cell b
3.5522
Å
Cell c
6.2743
Å
α angle
106.44
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErB4
Dy
1.00 · 16.7%
Er
1.00 · 16.7%
B
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.4420
eV/atom
Corrected total energy
-38.5284
eV
Raw total energy
-38.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
1.6791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_479_spg119

Decomposition

ErB2 DyB2

Computed at

2023-07-27 04:29:39.385945

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: agm005826432).

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 agm005826432
data_agm005826432
_cell_length_a     3.55220
_cell_length_b     3.55220
_cell_length_c     6.27433
_cell_angle_alpha  106.44376
_cell_angle_beta   106.44376
_cell_angle_gamma  90.00000
_cell_volume       72.54937
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  B1 B 0.67186 0.17186 0.34373 1.00000
  B2 B 0.57915 0.57915 0.15829 1.00000
  B3 B 0.82814 0.32814 0.65627 1.00000
  B4 B 0.42085 0.42085 0.84171 1.00000
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