Navigation

HEAS Data Platform · Materials Science Database

Dy5(YTm6)2

Alexandria ALEX

Alex-ID: agm003369286 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(YTm6)2
Alex-ID
agm003369286
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
599.39
ų
Cell a
9.1111
Å
Cell b
9.0500
Å
Cell c
8.4141
Å
α angle
90.87
°
β angle
90.00
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(YTm6)2
Dy
5.00 · 26.3%
Y
2.00 · 10.5%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
0.1330
eV/atom
Corrected total energy
-87.0751
eV
Raw total energy
-87.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4617
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2022-02-08 14:15:16.424655

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: agm003369286).

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 agm003369286
data_agm003369286
_cell_length_a     9.11114
_cell_length_b     9.04999
_cell_length_c     8.41414
_cell_angle_alpha  90.86820
_cell_angle_beta   90.00000
_cell_angle_gamma  120.22376
_cell_volume       599.39138
_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 0.23316 0.46633 0.57526 1.00000
  Dy2 Dy 0.30134 0.60268 0.99178 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.69866 0.39732 0.00822 1.00000
  Dy5 Dy 0.76684 0.53367 0.42474 1.00000
  Y1 Y 0.68114 1.00000 1.00000 1.00000
  Y2 Y 0.31886 0.00000 0.00000 1.00000
  Tm1 Tm 0.90708 0.81416 0.11452 1.00000
  Tm2 Tm 0.02605 0.68846 0.75388 1.00000
  Tm3 Tm 0.66241 0.68846 0.75388 1.00000
  Tm4 Tm 0.18096 0.74660 0.34094 1.00000
  Tm5 Tm 0.56564 0.74660 0.34094 1.00000
  Tm6 Tm 0.44297 0.88594 0.66657 1.00000
  Tm7 Tm 0.55703 0.11406 0.33343 1.00000
  Tm8 Tm 0.81904 0.25340 0.65906 1.00000
  Tm9 Tm 0.43436 0.25340 0.65906 1.00000
  Tm10 Tm 0.97395 0.31154 0.24612 1.00000
  Tm11 Tm 0.33759 0.31154 0.24612 1.00000
  Tm12 Tm 0.09292 0.18584 0.88548 1.00000
Get direct link