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Dy6Y3HoTm2

Alexandria ALEX

Alex-ID: agm021237962 · Space group: P-31m (#162)

Basic Information

Formula
Dy6Y3HoTm2
Alex-ID
agm021237962
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
376.24
ų
Cell a
6.1636
Å
Cell b
6.1636
Å
Cell c
11.4361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y3HoTm2
Dy
6.00 · 50.0%
Y
3.00 · 25.0%
Ho
1.00 · 8.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-60.4258
eV
Raw total energy
-60.4258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
16.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Dy5Tm Dy5Ho DyTm5 Y5Tm

Computed at

2025-03-07 21:15:21

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: agm021237962).

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 agm021237962
data_agm021237962
_cell_length_a     6.16356
_cell_length_b     6.16356
_cell_length_c     11.43605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.24472
_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 0.33373 0.00000 0.24778 1.00000
  Dy2 Dy 0.33373 0.33373 0.75222 1.00000
  Dy3 Dy 0.66627 0.00000 0.75222 1.00000
  Dy4 Dy 0.00000 0.33373 0.24778 1.00000
  Dy5 Dy 0.66627 0.66627 0.24778 1.00000
  Dy6 Dy 0.00000 0.66627 0.75222 1.00000
  Y1 Y 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33333 0.66667 0.00000 1.00000
  Tm2 Tm 0.66667 0.33333 0.00000 1.00000
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