Navigation

HEAS Data Platform · Materials Science Database

Dy4Tm3Th

Alexandria ALEX

Alex-ID: agm017490487 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Tm3Th
Alex-ID
agm017490487
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.68
ų
Cell a
11.9538
Å
Cell b
11.9538
Å
Cell c
6.1176
Å
α angle
74.98
°
β angle
105.02
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tm3Th
Dy
4.00 · 50.0%
Tm
3.00 · 37.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-39.2761
eV
Raw total energy
-39.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1214_spg10

Decomposition

Dy5Tm DyTm5 Tm2Th

Computed at

2025-07-01 20:06:52

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: agm017490487).

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 agm017490487
data_agm017490487
_cell_length_a     11.95377
_cell_length_b     11.95377
_cell_length_c     6.11758
_cell_angle_alpha  74.98374
_cell_angle_beta   105.01626
_cell_angle_gamma  162.92674
_cell_volume       247.68250
_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 0.87565 0.12435 0.70963 1.00000
  Dy2 Dy 0.12435 0.87565 0.29037 1.00000
  Dy3 Dy 0.74987 0.25013 0.24998 1.00000
  Dy4 Dy 0.25013 0.74987 0.75002 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.62392 0.37608 0.78576 1.00000
  Tm3 Tm 0.37608 0.62392 0.21424 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
Get direct link