Navigation

HEAS Data Platform · Materials Science Database

TbDy8Tm5

Alexandria ALEX

Alex-ID: agm006113811 · Space group: I-4 (#82)

Basic Information

Formula
TbDy8Tm5
Alex-ID
agm006113811
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
448.76
ų
Cell a
8.3608
Å
Cell b
8.3609
Å
Cell c
8.3608
Å
α angle
111.18
°
β angle
106.11
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy8Tm5
Tb
1.00 · 7.1%
Dy
8.00 · 57.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2642
eV/atom
Formation energy
0.2583
eV/atom
Corrected total energy
-60.2033
eV
Raw total energy
-60.2033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
21.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Dy5Tm DyTm5 TbDy5

Computed at

2023-08-11 08:18:47.519731

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: agm006113811).

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 agm006113811
data_agm006113811
_cell_length_a     8.36084
_cell_length_b     8.36085
_cell_length_c     8.36084
_cell_angle_alpha  111.17813
_cell_angle_beta   106.10868
_cell_angle_gamma  111.17821
_cell_volume       448.75958
_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 0.25000 0.50000 0.75000 1.00000
  Dy1 Dy 0.16288 0.73727 0.07965 1.00000
  Dy2 Dy 0.92035 0.08322 0.65762 1.00000
  Dy3 Dy 0.72725 0.25433 0.33309 1.00000
  Dy4 Dy 0.66691 0.39416 0.92124 1.00000
  Dy5 Dy 0.52708 0.60584 0.27275 1.00000
  Dy6 Dy 0.57439 0.91678 0.83712 1.00000
  Dy7 Dy 0.34238 0.26273 0.42561 1.00000
  Dy8 Dy 0.07876 0.74567 0.47292 1.00000
  Tm1 Tm 0.03714 0.31942 0.13388 1.00000
  Tm2 Tm 0.86612 0.90327 0.18554 1.00000
  Tm3 Tm 0.81446 0.68058 0.71773 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.28227 0.09673 0.96286 1.00000
Get direct link