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DyErBi

Alexandria ALEX

Alex-ID: agm005676824 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyErBi
Alex-ID
agm005676824
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.31
ų
Cell a
4.4989
Å
Cell b
4.4989
Å
Cell c
9.1807
Å
α angle
104.18
°
β angle
104.18
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErBi
Dy
2.00 · 33.3%
Er
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.5531
eV/atom
Corrected total energy
-29.4137
eV
Raw total energy
-29.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
8.2892
Total magnetisation
-0.0054
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Er5Bi3 Dy5Bi3 Er

Computed at

2023-06-19 08:51:01.528771

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: agm005676824).

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 agm005676824
data_agm005676824
_cell_length_a     4.49889
_cell_length_b     4.49890
_cell_length_c     9.18069
_cell_angle_alpha  104.18005
_cell_angle_beta   104.18003
_cell_angle_gamma  89.98482
_cell_volume       174.31367
_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 0.32441 0.32441 0.64894 1.00000
  Dy2 Dy 0.67559 0.67559 0.35106 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.86023 0.86023 0.72062 1.00000
  Bi2 Bi 0.13977 0.13977 0.27938 1.00000
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