Navigation

HEAS Data Platform · Materials Science Database

Tb2HoBi3

Alexandria ALEX

Alex-ID: agm034672385 · Space group: Fddd (#70)

Basic Information

Formula
Tb2HoBi3
Alex-ID
agm034672385
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
761.48
ų
Cell a
14.8590
Å
Cell b
14.1722
Å
Cell c
7.7484
Å
α angle
79.48
°
β angle
69.68
°
γ angle
30.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoBi3
Tb
8.00 · 33.3%
Ho
4.00 · 16.7%
Bi
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.8673
eV/atom
Corrected total energy
-122.7590
eV
Raw total energy
-122.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.7658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

TbHo3Bi4 Tb3HoBi4

Computed at

2025-02-03 08:04:29

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: agm034672385).

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 agm034672385
data_agm034672385
_cell_length_a     14.85900
_cell_length_b     14.17224
_cell_length_c     7.74843
_cell_angle_alpha  79.47953
_cell_angle_beta   69.67676
_cell_angle_gamma  30.84371
_cell_volume       761.47648
_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 0.99965 0.99965 0.50035 1.00000
  Tb2 Tb 0.41695 0.41695 0.58305 1.00000
  Tb3 Tb 0.83305 0.83305 0.66695 1.00000
  Tb4 Tb 0.25035 0.25035 0.74965 1.00000
  Tb5 Tb 0.74965 0.74965 0.25035 1.00000
  Tb6 Tb 0.66695 0.66695 0.83305 1.00000
  Tb7 Tb 0.58305 0.58305 0.41695 1.00000
  Tb8 Tb 0.50035 0.50035 0.99965 1.00000
  Ho1 Ho 0.91660 0.91660 0.08340 1.00000
  Ho2 Ho 0.33340 0.33340 0.16660 1.00000
  Ho3 Ho 0.16660 0.16660 0.33340 1.00000
  Ho4 Ho 0.08340 0.08340 0.91660 1.00000
  Bi1 Bi 0.66614 0.16657 0.83537 1.00000
  Bi2 Bi 0.16657 0.66614 0.33191 1.00000
  Bi3 Bi 0.58386 0.08343 0.41463 1.00000
  Bi4 Bi 0.08343 0.58386 0.91809 1.00000
  Bi5 Bi 0.49807 0.00193 0.00193 1.00000
  Bi6 Bi 0.00193 0.49807 0.49807 1.00000
  Bi7 Bi 0.91809 0.41463 0.08343 1.00000
  Bi8 Bi 0.41463 0.91809 0.58386 1.00000
  Bi9 Bi 0.33191 0.83537 0.16657 1.00000
  Bi10 Bi 0.83537 0.33191 0.66614 1.00000
  Bi11 Bi 0.75193 0.24807 0.24807 1.00000
  Bi12 Bi 0.24807 0.75193 0.75193 1.00000
Get direct link