Navigation

HEAS Data Platform · Materials Science Database

DyEr(ThBi2)2

Alexandria ALEX

Alex-ID: agm034454097 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyEr(ThBi2)2
Alex-ID
agm034454097
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
525.60
ų
Cell a
9.0588
Å
Cell b
9.0588
Å
Cell c
9.0588
Å
α angle
120.06
°
β angle
119.95
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr(ThBi2)2
Dy
2.00 · 12.5%
Er
2.00 · 12.5%
Th
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.6950
eV/atom
Corrected total energy
-90.1900
eV
Raw total energy
-90.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.2746
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

DyEr2ThBi4 Dy2ErThBi4 Th2Bi Th3Bi4

Computed at

2025-02-27 04:52:53

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: agm034454097).

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 agm034454097
data_agm034454097
_cell_length_a     9.05880
_cell_length_b     9.05880
_cell_length_c     9.05880
_cell_angle_alpha  120.05909
_cell_angle_beta   119.95369
_cell_angle_gamma  89.98896
_cell_volume       525.59908
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.74594 0.73934 0.49340 1.00000
  Bi2 Bi 0.74594 0.25254 0.00660 1.00000
  Bi3 Bi 0.25406 0.74746 0.99340 1.00000
  Bi4 Bi 0.25406 0.26066 0.50660 1.00000
  Bi5 Bi 0.74525 0.25331 0.49194 1.00000
  Bi6 Bi 0.26137 0.25331 0.00806 1.00000
  Bi7 Bi 0.73863 0.74669 0.99194 1.00000
  Bi8 Bi 0.25475 0.74669 0.50806 1.00000
Get direct link