Navigation

HEAS Data Platform · Materials Science Database

Tb3Dy4Tm

Alexandria ALEX

Alex-ID: agm017122486 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Dy4Tm
Alex-ID
agm017122486
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.49
ų
Cell a
11.9815
Å
Cell b
11.9815
Å
Cell c
6.1377
Å
α angle
75.16
°
β angle
104.84
°
γ angle
162.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy4Tm
Tb
3.00 · 37.5%
Dy
4.00 · 50.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-36.7664
eV
Raw total energy
-36.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
9.2331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_729_spg10

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2025-03-09 08:37:46

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: agm017122486).

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 agm017122486
data_agm017122486
_cell_length_a     11.98152
_cell_length_b     11.98152
_cell_length_c     6.13774
_cell_angle_alpha  75.16432
_cell_angle_beta   104.83568
_cell_angle_gamma  162.95320
_cell_volume       249.49327
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.62468 0.37532 0.28852 1.00000
  Tb3 Tb 0.37532 0.62468 0.71148 1.00000
  Dy1 Dy 0.87512 0.12488 0.21064 1.00000
  Dy2 Dy 0.12488 0.87512 0.78936 1.00000
  Dy3 Dy 0.75022 0.24978 0.75009 1.00000
  Dy4 Dy 0.24978 0.75022 0.24991 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Get direct link