Navigation

HEAS Data Platform · Materials Science Database

Tb2YBi3

Alexandria ALEX

Alex-ID: agm017679556 · Space group: C2/m (#12)

Basic Information

Formula
Tb2YBi3
Alex-ID
agm017679556
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.08
ų
Cell a
7.7794
Å
Cell b
7.7794
Å
Cell c
7.7726
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YBi3
Tb
4.00 · 33.3%
Y
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.8852
eV/atom
Corrected total energy
-65.3639
eV
Raw total energy
-65.3639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1642
eV
DOS at Fermi level
2.2481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

TbY3Bi4 Tb3YBi4

Computed at

2025-03-01 00:45:49

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: agm017679556).

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 agm017679556
data_agm017679556
_cell_length_a     7.77945
_cell_length_b     7.77945
_cell_length_c     7.77259
_cell_angle_alpha  80.40317
_cell_angle_beta   99.59683
_cell_angle_gamma  60.00389
_cell_volume       384.08078
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.83359 0.83359 0.50000 1.00000
  Tb4 Tb 0.16641 0.16641 0.50000 1.00000
  Y1 Y 0.66685 0.66685 0.00000 1.00000
  Y2 Y 0.33315 0.33315 0.00000 1.00000
  Bi1 Bi 0.74940 0.25060 0.24936 1.00000
  Bi2 Bi 0.25060 0.74940 0.75064 1.00000
  Bi3 Bi 0.08336 0.58308 0.24984 1.00000
  Bi4 Bi 0.41692 0.91664 0.24984 1.00000
  Bi5 Bi 0.58308 0.08336 0.75016 1.00000
  Bi6 Bi 0.91664 0.41692 0.75016 1.00000
Get direct link