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Dy3Y(TmBi2)4

Alexandria ALEX

Alex-ID: agm047478980 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Y(TmBi2)4
Alex-ID
agm047478980
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
500.77
ų
Cell a
8.9129
Å
Cell b
8.9129
Å
Cell c
8.9129
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y(TmBi2)4
Dy
3.00 · 18.8%
Y
1.00 · 6.3%
Tm
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.8239
eV/atom
Corrected total energy
-82.3905
eV
Raw total energy
-82.3905
eV

Electronic Structure

Indirect band gap
0.0024
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.2082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyTm3Bi4 DyY3Bi4 Dy3YBi4

Computed at

2024-11-12 13:53:21.114425

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: agm047478980).

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 agm047478980
data_agm047478980
_cell_length_a     8.91290
_cell_length_b     8.91290
_cell_length_c     8.91290
_cell_angle_alpha  60.01007
_cell_angle_beta   60.01007
_cell_angle_gamma  60.01007
_cell_volume       500.77305
_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 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.74914 0.24870 0.24870 1.00000
  Bi2 Bi 0.24870 0.74914 0.24870 1.00000
  Bi3 Bi 0.25109 0.25109 0.25109 1.00000
  Bi4 Bi 0.24870 0.24870 0.74914 1.00000
  Bi5 Bi 0.75130 0.75130 0.25086 1.00000
  Bi6 Bi 0.74891 0.74891 0.74891 1.00000
  Bi7 Bi 0.75130 0.25086 0.75130 1.00000
  Bi8 Bi 0.25086 0.75130 0.75130 1.00000
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