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DyTmCu2

Alexandria ALEX

Alex-ID: agm069560969 · Space group: P2_1/m (#11)

Basic Information

Formula
DyTmCu2
Alex-ID
agm069560969
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.56
ų
Cell a
5.4481
Å
Cell b
4.4513
Å
Cell c
7.3873
Å
α angle
90.00
°
β angle
109.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmCu2
Dy
2.00 · 25.0%
Tm
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.2383
eV/atom
Corrected total energy
-36.6967
eV
Raw total energy
-36.6967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
5.3824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8805_spg1

Decomposition

DyTm4Cu5 DyCu

Computed at

2024-12-03 01:30:33

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: agm069560969).

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 agm069560969
data_agm069560969
_cell_length_a     5.44815
_cell_length_b     4.45130
_cell_length_c     7.38733
_cell_angle_alpha  90.00000
_cell_angle_beta   109.80140
_cell_angle_gamma  90.00000
_cell_volume       168.55995
_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 0.28495 0.25000 0.31889 1.00000
  Dy2 Dy 0.71505 0.75000 0.68111 1.00000
  Tm1 Tm 0.72334 0.75000 0.17912 1.00000
  Tm2 Tm 0.27666 0.25000 0.82088 1.00000
  Cu1 Cu 0.85876 0.25000 0.46207 1.00000
  Cu2 Cu 0.14124 0.75000 0.53793 1.00000
  Cu3 Cu 0.14786 0.75000 0.03457 1.00000
  Cu4 Cu 0.85214 0.25000 0.96543 1.00000
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