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Tb2(DyBi)5

Alexandria ALEX

Alex-ID: agm003374876 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(DyBi)5
Alex-ID
agm003374876
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.77
ų
Cell a
4.4390
Å
Cell b
7.6297
Å
Cell c
12.7482
Å
α angle
110.37
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(DyBi)5
Tb
2.00 · 16.7%
Dy
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.5868
eV/atom
Corrected total energy
-58.7293
eV
Raw total energy
-58.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
7.8964
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Tb5Dy5Bi6 Dy5Bi3 Tb3DyBi4

Computed at

2022-02-08 21:43:37.647807

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: agm003374876).

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 agm003374876
data_agm003374876
_cell_length_a     4.43898
_cell_length_b     7.62974
_cell_length_c     12.74820
_cell_angle_alpha  110.37364
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91184
_cell_volume       384.76937
_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
  Tb1 Tb 0.04821 0.09642 0.78554 1.00000
  Tb2 Tb 0.95179 0.90358 0.21446 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.66214 0.32428 0.03101 1.00000
  Dy3 Dy 0.70965 0.41930 0.33453 1.00000
  Dy4 Dy 0.29035 0.58070 0.66547 1.00000
  Dy5 Dy 0.33786 0.67572 0.96899 1.00000
  Bi1 Bi 0.12101 0.24202 0.43910 1.00000
  Bi2 Bi 0.69843 0.39686 0.78461 1.00000
  Bi3 Bi 0.30157 0.60314 0.21539 1.00000
  Bi4 Bi 0.87899 0.75798 0.56090 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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