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Dy2HoTm9

Alexandria ALEX

Alex-ID: agm020105625 · Space group: P-31m (#162)

Basic Information

Formula
Dy2HoTm9
Alex-ID
agm020105625
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
361.36
ų
Cell a
6.0799
Å
Cell b
6.0799
Å
Cell c
11.2879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HoTm9
Dy
2.00 · 16.7%
Ho
1.00 · 8.3%
Tm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-53.9467
eV
Raw total energy
-53.9467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
16.7734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_352_spg162

Decomposition

Dy5Ho HoTm5 DyTm5

Computed at

2025-03-01 01:09:35

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: agm020105625).

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 agm020105625
data_agm020105625
_cell_length_a     6.07989
_cell_length_b     6.07989
_cell_length_c     11.28789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       361.35509
_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 0.00000 1.00000
  Dy2 Dy 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66667 0.33333 0.50000 1.00000
  Tm2 Tm 0.33333 0.66667 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33324 0.00000 0.25121 1.00000
  Tm5 Tm 0.33324 0.33324 0.74879 1.00000
  Tm6 Tm 0.66676 0.00000 0.74879 1.00000
  Tm7 Tm 0.00000 0.33324 0.25121 1.00000
  Tm8 Tm 0.66676 0.66676 0.25121 1.00000
  Tm9 Tm 0.00000 0.66676 0.74879 1.00000
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