Navigation

HEAS Data Platform · Materials Science Database

Tb5(DyH)2

Alexandria ALEX

Alex-ID: agm007167706 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(DyH)2
Alex-ID
agm007167706
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.93
ų
Cell a
5.1101
Å
Cell b
6.2583
Å
Cell c
8.0439
Å
α angle
97.30
°
β angle
89.75
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(DyH)2
Tb
5.00 · 55.6%
Dy
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.1885
eV/atom
Corrected total energy
-40.5455
eV
Raw total energy
-40.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_276_spg12

Decomposition

TbDy5 TbDy3H8 Tb5Dy

Computed at

2024-06-24 12:07:46.547000

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: agm007167706).

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 agm007167706
data_agm007167706
_cell_length_a     5.11013
_cell_length_b     6.25829
_cell_length_c     8.04387
_cell_angle_alpha  97.29636
_cell_angle_beta   89.74843
_cell_angle_gamma  113.92269
_cell_volume       232.92973
_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 0.42574 0.85114 0.28432 1.00000
  Tb2 Tb 0.57426 0.14886 0.71568 1.00000
  Tb3 Tb 0.14446 0.29082 0.42871 1.00000
  Tb4 Tb 0.85554 0.70918 0.57129 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.29032 0.56659 0.85677 1.00000
  Dy2 Dy 0.70968 0.43341 0.14323 1.00000
  H1 H 0.46330 0.42785 0.63967 1.00000
  H2 H 0.53670 0.57215 0.36033 1.00000
Get direct link