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DyTm2MoO6

Alexandria ALEX

Alex-ID: agm004953136 · Space group: R3 (#146)

Basic Information

Formula
DyTm2MoO6
Alex-ID
agm004953136
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
139.43
ų
Cell a
5.6718
Å
Cell b
5.6721
Å
Cell c
5.9821
Å
α angle
61.67
°
β angle
61.67
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2MoO6
Dy
1.00 · 10.0%
Tm
2.00 · 20.0%
Mo
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-3.4952
eV/atom
Corrected total energy
-89.0791
eV
Raw total energy
-81.3343
eV

Electronic Structure

Indirect band gap
3.1292
eV
Direct band gap
3.4202
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tm3MoO6 Dy3MoO6

Computed at

2022-07-30 18:20:10.633727

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: agm004953136).

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 agm004953136
data_agm004953136
_cell_length_a     5.67178
_cell_length_b     5.67209
_cell_length_c     5.98206
_cell_angle_alpha  61.66952
_cell_angle_beta   61.67065
_cell_angle_gamma  60.01533
_cell_volume       139.43250
_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 0.80701 0.80692 0.57926 1.00000
  Tm1 Tm 0.52661 0.52657 0.42012 1.00000
  Tm2 Tm 0.02019 0.02019 0.93926 1.00000
  Mo1 Mo 0.31771 0.31775 0.04684 1.00000
  O1 O 0.61239 0.21170 0.25186 1.00000
  O2 O 0.21180 0.92391 0.25177 1.00000
  O3 O 0.92412 0.61232 0.25202 1.00000
  O4 O 0.41230 0.70502 0.75788 1.00000
  O5 O 0.70481 0.12469 0.75805 1.00000
  O6 O 0.12466 0.41253 0.75814 1.00000
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