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Dy3Ho2TmSe6

Alexandria ALEX

Alex-ID: agm032052292 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Ho2TmSe6
Alex-ID
agm032052292
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.37
ų
Cell a
7.0277
Å
Cell b
7.0277
Å
Cell c
7.0506
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho2TmSe6
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
Tm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.7227
eV/atom
Corrected total energy
-69.0563
eV
Raw total energy
-69.0563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.4817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy3Ho2Se5 Dy2Ho3Se5 DyTmSe2

Computed at

2025-01-07 00:25:31

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: agm032052292).

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 agm032052292
data_agm032052292
_cell_length_a     7.02766
_cell_length_b     7.02766
_cell_length_c     7.05058
_cell_angle_alpha  80.47576
_cell_angle_beta   99.52424
_cell_angle_gamma  59.64743
_cell_volume       283.36687
_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 0.16853 0.16853 0.00000 1.00000
  Dy2 Dy 0.83147 0.83147 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.33302 0.33302 0.50000 1.00000
  Ho2 Ho 0.66698 0.66698 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.41280 0.91783 0.74638 1.00000
  Se2 Se 0.24824 0.75176 0.25229 1.00000
  Se3 Se 0.58720 0.08217 0.25362 1.00000
  Se4 Se 0.08217 0.58720 0.74638 1.00000
  Se5 Se 0.75176 0.24824 0.74771 1.00000
  Se6 Se 0.91783 0.41280 0.25362 1.00000
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