Navigation

HEAS Data Platform · Materials Science Database

DyY3Tm

Alexandria ALEX

Alex-ID: agm003705368 · Space group: P2_1/m (#11)

Basic Information

Formula
DyY3Tm
Alex-ID
agm003705368
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
320.43
ų
Cell a
5.6175
Å
Cell b
6.2869
Å
Cell c
9.6033
Å
α angle
109.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3Tm
Dy
2.00 · 20.0%
Y
6.00 · 60.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-56.9271
eV
Raw total energy
-56.9271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2022-04-18 03:24:43.269091

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: agm003705368).

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 agm003705368
data_agm003705368
_cell_length_a     5.61748
_cell_length_b     6.28694
_cell_length_c     9.60334
_cell_angle_alpha  109.13220
_cell_angle_beta   89.99990
_cell_angle_gamma  89.99994
_cell_volume       320.42512
_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 0.25000 0.26996 0.20099 1.00000
  Dy2 Dy 0.75000 0.73004 0.79901 1.00000
  Y1 Y 0.75001 0.53665 0.40095 1.00000
  Y2 Y 0.24999 0.46335 0.59905 1.00000
  Y3 Y 0.74999 0.33197 0.99895 1.00000
  Y4 Y 0.25000 0.06265 0.79783 1.00000
  Y5 Y 0.25001 0.66803 0.00105 1.00000
  Y6 Y 0.75000 0.93735 0.20217 1.00000
  Tm1 Tm 0.25001 0.86891 0.40056 1.00000
  Tm2 Tm 0.74999 0.13109 0.59944 1.00000
Get direct link