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DyEr2Bi3

Alexandria ALEX

Alex-ID: agm033002582 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyEr2Bi3
Alex-ID
agm033002582
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.26
ų
Cell a
9.9570
Å
Cell b
9.9570
Å
Cell c
9.9570
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2Bi3
Dy
1.00 · 16.7%
Er
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.8286
eV/atom
Corrected total energy
-30.3441
eV
Raw total energy
-30.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
1.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

DyEr3Bi4 Dy3ErBi4

Computed at

2025-02-27 04:49:34

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: agm033002582).

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 agm033002582
data_agm033002582
_cell_length_a     9.95699
_cell_length_b     9.95699
_cell_length_c     9.95699
_cell_angle_alpha  154.16118
_cell_angle_beta   154.16118
_cell_angle_gamma  36.86537
_cell_volume       187.25738
_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 0.66649 0.66649 0.00000 1.00000
  Er2 Er 0.33351 0.33351 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83275 0.83275 0.00000 1.00000
  Bi3 Bi 0.16725 0.16725 0.00000 1.00000
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