Navigation

HEAS Data Platform · Materials Science Database

Tb3(Dy2Tm)2

Alexandria ALEX

Alex-ID: agm003333758 · Space group: C2/c (#15)

Basic Information

Formula
Tb3(Dy2Tm)2
Alex-ID
agm003333758
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
559.38
ų
Cell a
6.0607
Å
Cell b
11.1639
Å
Cell c
11.1639
Å
α angle
61.84
°
β angle
62.26
°
γ angle
62.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Dy2Tm)2
Tb
6.00 · 33.3%
Dy
8.00 · 44.4%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-80.6535
eV
Raw total energy
-80.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3748
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2022-02-02 06:48:30.311961

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: agm003333758).

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 agm003333758
data_agm003333758
_cell_length_a     6.06070
_cell_length_b     11.16391
_cell_length_c     11.16391
_cell_angle_alpha  61.83532
_cell_angle_beta   62.25908
_cell_angle_gamma  62.25908
_cell_volume       559.38285
_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 0.74335 0.07048 0.26434 1.00000
  Tb2 Tb 0.75665 0.73566 0.92952 1.00000
  Tb3 Tb 0.25665 0.92952 0.73566 1.00000
  Tb4 Tb 0.24335 0.26434 0.07048 1.00000
  Tb5 Tb 0.25000 0.59702 0.40298 1.00000
  Tb6 Tb 0.75000 0.40298 0.59702 1.00000
  Dy1 Dy 0.42076 0.90547 0.18714 1.00000
  Dy2 Dy 0.07924 0.81286 0.09453 1.00000
  Dy3 Dy 0.57924 0.09453 0.81286 1.00000
  Dy4 Dy 0.92076 0.18714 0.90547 1.00000
  Dy5 Dy 0.07707 0.14660 0.42998 1.00000
  Dy6 Dy 0.42293 0.57002 0.85340 1.00000
  Dy7 Dy 0.92293 0.85340 0.57002 1.00000
  Dy8 Dy 0.57707 0.42998 0.14660 1.00000
  Tm1 Tm 0.42110 0.24076 0.52041 1.00000
  Tm2 Tm 0.07890 0.47959 0.75924 1.00000
  Tm3 Tm 0.57890 0.75924 0.47959 1.00000
  Tm4 Tm 0.92110 0.52041 0.24076 1.00000
Get direct link