Navigation

HEAS Data Platform · Materials Science Database

TbY4

Alexandria ALEX

Alex-ID: agm045774808 · Space group: P2_1/m (#11)

Basic Information

Formula
TbY4
Alex-ID
agm045774808
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
326.12
ų
Cell a
6.3213
Å
Cell b
5.6540
Å
Cell c
9.6577
Å
α angle
90.00
°
β angle
109.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY4
Tb
2.00 · 20.0%
Y
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-60.9737
eV
Raw total energy
-60.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_506_spg15

Decomposition

TbY15 Tb2Y7

Computed at

2025-02-26 06:00:35

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: agm045774808).

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 agm045774808
data_agm045774808
_cell_length_a     6.32133
_cell_length_b     5.65397
_cell_length_c     9.65775
_cell_angle_alpha  90.00000
_cell_angle_beta   109.12688
_cell_angle_gamma  90.00000
_cell_volume       326.11859
_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 0.36718 0.75000 0.90047 1.00000
  Tb2 Tb 0.63282 0.25000 0.09953 1.00000
  Y1 Y 0.56581 0.75000 0.29888 1.00000
  Y2 Y 0.43419 0.25000 0.70112 1.00000
  Y3 Y 0.83190 0.25000 0.49893 1.00000
  Y4 Y 0.16810 0.75000 0.50107 1.00000
  Y5 Y 0.76770 0.75000 0.69961 1.00000
  Y6 Y 0.23230 0.25000 0.30039 1.00000
  Y7 Y 0.03608 0.25000 0.90031 1.00000
  Y8 Y 0.96392 0.75000 0.09969 1.00000
Get direct link