Navigation

HEAS Data Platform · Materials Science Database

TbYH

Alexandria ALEX

Alex-ID: agm005677111 · Space group: P-6m2 (#187)

Basic Information

Formula
TbYH
Alex-ID
agm005677111
Elements
3
Sites
3
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
67.28
ų
Cell a
3.7717
Å
Cell b
3.7704
Å
Cell c
5.4628
Å
α angle
90.02
°
β angle
90.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYH
Tb
1.00 · 33.3%
Y
1.00 · 33.3%
H
1.00 · 33.3%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-15.3113
eV
Raw total energy
-15.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.6349
Total magnetisation
0.1042
μB

Additional Information

Prototype ID

ABC_214_spg187

Decomposition

TbY3H8 Tb2Y7 Tb5Y

Computed at

2023-06-17 16:14:34.918003

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: agm005677111).

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 agm005677111
data_agm005677111
_cell_length_a     3.77173
_cell_length_b     3.77040
_cell_length_c     5.46281
_cell_angle_alpha  90.01997
_cell_angle_beta   90.00692
_cell_angle_gamma  60.00945
_cell_volume       67.28470
_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 0.30721 0.33921 0.44288 1.00000
  Y1 Y 0.97355 0.00613 0.94289 1.00000
  H1 H 0.97364 0.00599 0.44291 1.00000
Get direct link