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DyThTc

Alexandria ALEX

Alex-ID: agm005652437 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyThTc
Alex-ID
agm005652437
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.96
ų
Cell a
4.6799
Å
Cell b
4.6768
Å
Cell c
8.8135
Å
α angle
105.41
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyThTc
Dy
2.00 · 33.3%
Th
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-44.4866
eV
Raw total energy
-44.4866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.0994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

Dy2ThTc Th7Tc3 DyTc2

Computed at

2023-06-18 12:32:40.437568

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: agm005652437).

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 agm005652437
data_agm005652437
_cell_length_a     4.67986
_cell_length_b     4.67675
_cell_length_c     8.81349
_cell_angle_alpha  105.41161
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02193
_cell_volume       158.95522
_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 0.36777 0.73555 0.10413 1.00000
  Dy2 Dy 0.63223 0.26445 0.89587 1.00000
  Th1 Th 0.78731 0.57463 0.36195 1.00000
  Th2 Th 0.21269 0.42537 0.63805 1.00000
  Tc1 Tc 0.91704 0.83408 0.74998 1.00000
  Tc2 Tc 0.08296 0.16592 0.25002 1.00000
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