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Dy3TmTh6

Alexandria ALEX

Alex-ID: agm005994124 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy3TmTh6
Alex-ID
agm005994124
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
661.20
ų
Cell a
10.4582
Å
Cell b
10.4582
Å
Cell c
10.4582
Å
α angle
52.23
°
β angle
52.23
°
γ angle
52.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmTh6
Dy
6.00 · 30.0%
Tm
2.00 · 10.0%
Th
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
0.2300
eV/atom
Corrected total energy
-121.0335
eV
Raw total energy
-121.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.3672
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_1221_spg148

Decomposition

DyTmTh2 DyTh3 DyTh

Computed at

2023-09-15 06:31:26

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: agm005994124).

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 agm005994124
data_agm005994124
_cell_length_a     10.45823
_cell_length_b     10.45823
_cell_length_c     10.45823
_cell_angle_alpha  52.23129
_cell_angle_beta   52.23129
_cell_angle_gamma  52.23129
_cell_volume       661.20202
_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 0.28429 0.57467 0.14904 1.00000
  Dy2 Dy 0.14904 0.28429 0.57467 1.00000
  Dy3 Dy 0.42533 0.85096 0.71571 1.00000
  Dy4 Dy 0.57467 0.14904 0.28429 1.00000
  Dy5 Dy 0.85096 0.71571 0.42533 1.00000
  Dy6 Dy 0.71571 0.42533 0.85096 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.13312 0.70063 0.84318 1.00000
  Th2 Th 0.15682 0.86688 0.29937 1.00000
  Th3 Th 0.01247 0.58697 0.72204 1.00000
  Th4 Th 0.29937 0.15682 0.86688 1.00000
  Th5 Th 0.58697 0.72204 0.01247 1.00000
  Th6 Th 0.27796 0.98753 0.41303 1.00000
  Th7 Th 0.72204 0.01247 0.58697 1.00000
  Th8 Th 0.41303 0.27796 0.98753 1.00000
  Th9 Th 0.70063 0.84318 0.13312 1.00000
  Th10 Th 0.98753 0.41303 0.27796 1.00000
  Th11 Th 0.84318 0.13312 0.70063 1.00000
  Th12 Th 0.86688 0.29937 0.15682 1.00000
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