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Dy2HoTmO6

Alexandria ALEX

Alex-ID: agm004954615 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Dy2HoTmO6
Alex-ID
agm004954615
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
145.52
ų
Cell a
5.7777
Å
Cell b
5.7777
Å
Cell c
6.0388
Å
α angle
61.42
°
β angle
61.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HoTmO6
Dy
2.00 · 20.0%
Ho
1.00 · 10.0%
Tm
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-3.9884
eV/atom
Corrected total energy
-87.8910
eV
Raw total energy
-83.6773
eV

Electronic Structure

Indirect band gap
4.3273
eV
Direct band gap
4.4714
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Dy5Ho3O12 Dy2O3 Tm2O3

Computed at

2022-07-29 19:10:28.456663

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: agm004954615).

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 agm004954615
data_agm004954615
_cell_length_a     5.77770
_cell_length_b     5.77772
_cell_length_c     6.03877
_cell_angle_alpha  61.41812
_cell_angle_beta   61.41857
_cell_angle_gamma  59.99975
_cell_volume       145.52208
_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 0.52579 0.52575 0.42268 1.00000
  Dy2 Dy 0.02498 0.02502 0.92500 1.00000
  Ho1 Ho 0.80821 0.80827 0.57529 1.00000
  Tm1 Tm 0.30970 0.30965 0.07096 1.00000
  O1 O 0.61769 0.20599 0.25261 1.00000
  O2 O 0.20600 0.92370 0.25262 1.00000
  O3 O 0.92372 0.61768 0.25260 1.00000
  O4 O 0.41971 0.70400 0.75448 1.00000
  O5 O 0.70399 0.12182 0.75448 1.00000
  O6 O 0.12181 0.41972 0.75446 1.00000
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