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Dy5TmBi5

Alexandria ALEX

Alex-ID: agm003674416 · Space group: C2/m (#12)

Basic Information

Formula
Dy5TmBi5
Alex-ID
agm003674416
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.49
ų
Cell a
6.2553
Å
Cell b
7.6233
Å
Cell c
8.8189
Å
α angle
106.91
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5TmBi5
Dy
5.00 · 45.5%
Tm
1.00 · 9.1%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.6483
eV/atom
Corrected total energy
-54.0267
eV
Raw total energy
-54.0267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Tm5Bi3 Dy5Bi3 DyBi

Computed at

2022-04-09 11:34:22.257894

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: agm003674416).

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 agm003674416
data_agm003674416
_cell_length_a     6.25533
_cell_length_b     7.62333
_cell_length_c     8.81894
_cell_angle_alpha  106.91037
_cell_angle_beta   90.00000
_cell_angle_gamma  114.22212
_cell_volume       363.48859
_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 0.66609 0.33218 0.33583 1.00000
  Dy2 Dy 0.66237 0.32475 0.82589 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.33763 0.67525 0.17411 1.00000
  Dy5 Dy 0.33391 0.66782 0.66417 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.83134 0.66268 0.16541 1.00000
  Bi2 Bi 0.83431 0.66861 0.66681 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.16569 0.33139 0.33319 1.00000
  Bi5 Bi 0.16866 0.33732 0.83459 1.00000
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