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Dy2ThBi3

Alexandria ALEX

Alex-ID: agm033352197 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2ThBi3
Alex-ID
agm033352197
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.60
ų
Cell a
10.0937
Å
Cell b
10.0937
Å
Cell c
10.0937
Å
α angle
154.05
°
β angle
154.05
°
γ angle
37.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ThBi3
Dy
2.00 · 33.3%
Th
1.00 · 16.7%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7600
eV/atom
Corrected total energy
-32.8325
eV
Raw total energy
-32.8325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_530_spg1

Decomposition

Dy3ThBi4 Th2Bi Th3Bi4

Computed at

2025-02-25 03:22:54

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: agm033352197).

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 agm033352197
data_agm033352197
_cell_length_a     10.09369
_cell_length_b     10.09369
_cell_length_c     10.09369
_cell_angle_alpha  154.05267
_cell_angle_beta   154.05267
_cell_angle_gamma  37.02306
_cell_volume       196.59935
_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 0.66730 0.66730 0.00000 1.00000
  Dy2 Dy 0.33270 0.33270 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83121 0.83121 0.00000 1.00000
  Bi3 Bi 0.16879 0.16879 0.00000 1.00000
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