Navigation

HEAS Data Platform · Materials Science Database

Dy3TmIr3

Alexandria ALEX

Alex-ID: agm003545397 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3TmIr3
Alex-ID
agm003545397
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.05
ų
Cell a
6.9672
Å
Cell b
6.9672
Å
Cell c
6.5732
Å
α angle
89.97
°
β angle
89.97
°
γ angle
89.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmIr3
Dy
6.00 · 42.9%
Tm
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.7324
eV/atom
Corrected total energy
-99.9848
eV
Raw total energy
-99.9848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.6301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

DyTm2Ir3 Dy5Ir3

Computed at

2022-03-24 15:39:11.014528

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: agm003545397).

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 agm003545397
data_agm003545397
_cell_length_a     6.96725
_cell_length_b     6.96725
_cell_length_c     6.57321
_cell_angle_alpha  89.96869
_cell_angle_beta   89.96869
_cell_angle_gamma  89.16967
_cell_volume       319.04633
_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 0.75477 0.75477 0.50041 1.00000
  Dy2 Dy 0.24579 0.75421 0.50000 1.00000
  Dy3 Dy 0.75421 0.24579 0.50000 1.00000
  Dy4 Dy 0.25137 0.74863 0.00000 1.00000
  Dy5 Dy 0.74863 0.25137 0.00000 1.00000
  Dy6 Dy 0.24523 0.24523 0.49959 1.00000
  Tm1 Tm 0.76195 0.76195 0.00039 1.00000
  Tm2 Tm 0.23805 0.23805 0.99961 1.00000
  Ir1 Ir 1.00000 1.00000 0.24968 1.00000
  Ir2 Ir 0.00001 0.50000 0.75237 1.00000
  Ir3 Ir 0.50000 0.00001 0.75237 1.00000
  Ir4 Ir 0.99999 0.50000 0.24763 1.00000
  Ir5 Ir 0.50000 0.99999 0.24763 1.00000
  Ir6 Ir 0.00000 0.00000 0.75032 1.00000
Get direct link