Navigation

HEAS Data Platform · Materials Science Database

TbScIr

Alexandria ALEX

Alex-ID: agm013414822 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TbScIr
Alex-ID
agm013414822
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
197.90
ų
Cell a
7.1617
Å
Cell b
7.1617
Å
Cell c
4.4553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScIr
Tb
3.00 · 33.3%
Sc
3.00 · 33.3%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.7635
eV/atom
Corrected total energy
-66.3462
eV
Raw total energy
-66.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10718_spg38

Decomposition

TbScIr

Computed at

2025-01-16 03:30:37

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: agm013414822).

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 agm013414822
data_agm013414822
_cell_length_a     7.16169
_cell_length_b     7.16169
_cell_length_c     4.45531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.89670
_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 0.00000 0.41359 0.00000 1.00000
  Tb2 Tb 0.41359 0.00000 0.00000 1.00000
  Tb3 Tb 0.58641 0.58641 0.00000 1.00000
  Sc1 Sc 0.00000 0.74703 0.50000 1.00000
  Sc2 Sc 0.74703 0.00000 0.50000 1.00000
  Sc3 Sc 0.25297 0.25297 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.50000 1.00000
  Ir3 Ir 0.33333 0.66667 0.50000 1.00000
Get direct link