Navigation

HEAS Data Platform · Materials Science Database

Dy8(TmTh)3

Alexandria ALEX

Alex-ID: agm005694343 · Space group: Immm (#71)

Basic Information

Formula
Dy8(TmTh)3
Alex-ID
agm005694343
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
445.19
ų
Cell a
5.6396
Å
Cell b
9.5626
Å
Cell c
9.5626
Å
α angle
102.15
°
β angle
72.85
°
γ angle
72.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8(TmTh)3
Dy
8.00 · 57.1%
Tm
3.00 · 21.4%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
0.1570
eV/atom
Corrected total energy
-70.3135
eV
Raw total energy
-70.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4238
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Dy5Tm DyTmTh2 Tm2Th

Computed at

2023-06-29 09:50:20.807248

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: agm005694343).

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 agm005694343
data_agm005694343
_cell_length_a     5.63958
_cell_length_b     9.56260
_cell_length_c     9.56260
_cell_angle_alpha  102.14879
_cell_angle_beta   72.85117
_cell_angle_gamma  72.85117
_cell_volume       445.19093
_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 0.65848 0.11863 0.56394 1.00000
  Dy2 Dy 0.34152 0.88137 0.43606 1.00000
  Dy3 Dy 0.65848 0.56394 0.11863 1.00000
  Dy4 Dy 0.34152 0.43606 0.88137 1.00000
  Dy5 Dy 0.83999 0.76292 0.55782 1.00000
  Dy6 Dy 0.16001 0.23708 0.44218 1.00000
  Dy7 Dy 0.83999 0.55782 0.76292 1.00000
  Dy8 Dy 0.16001 0.44218 0.23708 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80623 0.19338 0.19338 1.00000
  Tm3 Tm 0.19377 0.80662 0.80662 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81532 0.18468 1.00000
  Th3 Th 1.00000 0.18468 0.81532 1.00000
Get direct link