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Dy7Tm12Bi

Alexandria ALEX

Alex-ID: agm005809787 · Space group: R-3 (#148)

Basic Information

Formula
Dy7Tm12Bi
Alex-ID
agm005809787
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
642.56
ų
Cell a
8.6306
Å
Cell b
8.6306
Å
Cell c
8.6304
Å
α angle
88.99
°
β angle
88.99
°
γ angle
88.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Tm12Bi
Dy
7.00 · 35.0%
Tm
12.00 · 60.0%
Bi
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2519
eV/atom
Formation energy
0.1540
eV/atom
Corrected total energy
-86.6856
eV
Raw total energy
-86.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
36.6847
Total magnetisation
-0.0278
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Dy5Tm DyTm5 Dy5Bi3

Computed at

2023-07-15 18:24:32.920368

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: agm005809787).

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 agm005809787
data_agm005809787
_cell_length_a     8.63059
_cell_length_b     8.63058
_cell_length_c     8.63042
_cell_angle_alpha  88.99368
_cell_angle_beta   88.99143
_cell_angle_gamma  88.99069
_cell_volume       642.55938
_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 0.22206 0.62726 0.76296 1.00000
  Dy2 Dy 0.37274 0.23704 0.77794 1.00000
  Dy3 Dy 0.23704 0.77794 0.37274 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.76296 0.22206 0.62726 1.00000
  Dy6 Dy 0.62726 0.76296 0.22206 1.00000
  Dy7 Dy 0.77794 0.37274 0.23704 1.00000
  Tm1 Tm 0.00770 0.34205 0.88739 1.00000
  Tm2 Tm 0.65795 0.11261 0.99230 1.00000
  Tm3 Tm 0.46394 0.12205 0.34269 1.00000
  Tm4 Tm 0.87795 0.65731 0.53606 1.00000
  Tm5 Tm 0.11261 0.99230 0.65795 1.00000
  Tm6 Tm 0.65731 0.53606 0.87795 1.00000
  Tm7 Tm 0.34269 0.46394 0.12205 1.00000
  Tm8 Tm 0.88739 0.00770 0.34205 1.00000
  Tm9 Tm 0.12205 0.34269 0.46394 1.00000
  Tm10 Tm 0.53606 0.87795 0.65731 1.00000
  Tm11 Tm 0.34205 0.88739 0.00770 1.00000
  Tm12 Tm 0.99230 0.65795 0.11261 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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