Navigation

HEAS Data Platform · Materials Science Database

Dy2Tm4Th

Alexandria ALEX

Alex-ID: agm045364547 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy2Tm4Th
Alex-ID
agm045364547
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.89
ų
Cell a
19.5497
Å
Cell b
19.5497
Å
Cell c
19.5497
Å
α angle
10.56
°
β angle
10.56
°
γ angle
10.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm4Th
Dy
2.00 · 28.6%
Tm
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0110
eV/atom
Corrected total energy
-34.4390
eV
Raw total energy
-34.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
13.7914
Total magnetisation
0.7803
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Dy5Tm DyTm5 Tm2Th

Computed at

2025-04-18 03:48:29

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: agm045364547).

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 agm045364547
data_agm045364547
_cell_length_a     19.54966
_cell_length_b     19.54966
_cell_length_c     19.54966
_cell_angle_alpha  10.55888
_cell_angle_beta   10.55888
_cell_angle_gamma  10.55888
_cell_volume       217.89340
_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
  Dy1 Dy 0.59587 0.59587 0.59587 1.00000
  Dy2 Dy 0.40413 0.40413 0.40413 1.00000
  Tm1 Tm 0.68992 0.68992 0.68992 1.00000
  Tm2 Tm 0.31008 0.31008 0.31008 1.00000
  Tm3 Tm 0.21387 0.21387 0.21387 1.00000
  Tm4 Tm 0.78613 0.78613 0.78613 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
Get direct link