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Dy5HoTm6

Alexandria ALEX

Alex-ID: agm014466733 · Space group: P-31m (#162)

Basic Information

Formula
Dy5HoTm6
Alex-ID
agm014466733
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
364.58
ų
Cell a
6.0954
Å
Cell b
6.0954
Å
Cell c
11.3308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5HoTm6
Dy
5.00 · 41.7%
Ho
1.00 · 8.3%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-54.3729
eV
Raw total energy
-54.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9872
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Dy5Ho HoTm5 DyTm5

Computed at

2024-12-08 07:24:39

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: agm014466733).

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 agm014466733
data_agm014466733
_cell_length_a     6.09539
_cell_length_b     6.09539
_cell_length_c     11.33077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       364.57961
_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 0.33333 0.66667 0.50000 1.00000
  Dy2 Dy 0.66667 0.33333 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.33333 0.66667 0.00000 1.00000
  Dy5 Dy 0.66667 0.33333 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33328 0.33328 0.24985 1.00000
  Tm2 Tm 0.00000 0.33328 0.75015 1.00000
  Tm3 Tm 0.33328 0.00000 0.75015 1.00000
  Tm4 Tm 0.66672 0.00000 0.24985 1.00000
  Tm5 Tm 0.00000 0.66672 0.24985 1.00000
  Tm6 Tm 0.66672 0.66672 0.75015 1.00000
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