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Dy2TmIr3

Alexandria ALEX

Alex-ID: agm032180567 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy2TmIr3
Alex-ID
agm032180567
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
238.43
ų
Cell a
4.8273
Å
Cell b
4.8273
Å
Cell c
11.8143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmIr3
Dy
4.00 · 33.3%
Tm
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.8472
eV/atom
Corrected total energy
-90.6900
eV
Raw total energy
-90.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.4197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Dy2TmIr3

Computed at

2025-04-15 05:19:50

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: agm032180567).

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 agm032180567
data_agm032180567
_cell_length_a     4.82734
_cell_length_b     4.82734
_cell_length_c     11.81429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       238.42667
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33333 0.66667 0.66788 1.00000
  Dy3 Dy 0.66667 0.33333 0.33212 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.33333 0.66667 0.16593 1.00000
  Tm2 Tm 0.66667 0.33333 0.83407 1.00000
  Ir1 Ir 0.33333 0.66667 0.91685 1.00000
  Ir2 Ir 0.66667 0.33333 0.58489 1.00000
  Ir3 Ir 0.00000 0.00000 0.24839 1.00000
  Ir4 Ir 0.00000 0.00000 0.75161 1.00000
  Ir5 Ir 0.33333 0.66667 0.41511 1.00000
  Ir6 Ir 0.66667 0.33333 0.08315 1.00000
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