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Dy2TmCu3

Alexandria ALEX

Alex-ID: agm032203424 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy2TmCu3
Alex-ID
agm032203424
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
492.98
ų
Cell a
14.9782
Å
Cell b
14.9782
Å
Cell c
4.8488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmCu3
Dy
8.00 · 33.3%
Tm
4.00 · 16.7%
Cu
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-110.3425
eV
Raw total energy
-110.3425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.8556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

DyTm4Cu5 DyCu

Computed at

2025-04-15 05:55:52

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: agm032203424).

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 agm032203424
data_agm032203424
_cell_length_a     14.97821
_cell_length_b     14.97821
_cell_length_c     4.84883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.05217
_cell_volume       492.97686
_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 0.87472 0.12528 0.25000 1.00000
  Dy2 Dy 0.29174 0.70826 0.75000 1.00000
  Dy3 Dy 0.70826 0.29174 0.25000 1.00000
  Dy4 Dy 0.12528 0.87472 0.75000 1.00000
  Dy5 Dy 0.62474 0.37526 0.75000 1.00000
  Dy6 Dy 0.54167 0.45833 0.25000 1.00000
  Dy7 Dy 0.45833 0.54167 0.75000 1.00000
  Dy8 Dy 0.37526 0.62474 0.25000 1.00000
  Tm1 Tm 0.79141 0.20859 0.75000 1.00000
  Tm2 Tm 0.20859 0.79141 0.25000 1.00000
  Tm3 Tm 0.04144 0.95856 0.25000 1.00000
  Tm4 Tm 0.95856 0.04144 0.75000 1.00000
  Cu1 Cu 0.54326 0.96083 0.25000 1.00000
  Cu2 Cu 0.03917 0.45674 0.25000 1.00000
  Cu3 Cu 0.45674 0.03917 0.75000 1.00000
  Cu4 Cu 0.96083 0.54326 0.75000 1.00000
  Cu5 Cu 0.37105 0.12103 0.25000 1.00000
  Cu6 Cu 0.87897 0.62895 0.25000 1.00000
  Cu7 Cu 0.79717 0.71469 0.75000 1.00000
  Cu8 Cu 0.28531 0.20283 0.75000 1.00000
  Cu9 Cu 0.20283 0.28531 0.25000 1.00000
  Cu10 Cu 0.71469 0.79717 0.25000 1.00000
  Cu11 Cu 0.62895 0.87897 0.75000 1.00000
  Cu12 Cu 0.12103 0.37105 0.75000 1.00000
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