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Dy5Er3B

Alexandria ALEX

Alex-ID: agm072373002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy5Er3B
Alex-ID
agm072373002
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.18
ų
Cell a
5.1331
Å
Cell b
7.1602
Å
Cell c
7.1606
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Er3B
Dy
5.00 · 55.6%
Er
3.00 · 33.3%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
0.0455
eV/atom
Corrected total energy
-42.9755
eV
Raw total energy
-42.9755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Dy5Er4 Dy7Er2 ErB2

Computed at

2024-09-25 19:00:46.319912

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: agm072373002).

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 agm072373002
data_agm072373002
_cell_length_a     5.13308
_cell_length_b     7.16018
_cell_length_c     7.16060
_cell_angle_alpha  89.98198
_cell_angle_beta   89.99680
_cell_angle_gamma  90.00383
_cell_volume       263.17934
_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
  Dy2 Dy 0.99990 0.25066 0.25068 1.00000
  Dy3 Dy 0.00010 0.74934 0.74932 1.00000
  Dy4 Dy 0.00007 0.74932 0.25077 1.00000
  Dy5 Dy 0.99993 0.25068 0.74923 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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