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Dy3(ErTm)2

Alexandria ALEX

Alex-ID: agm005551908 · Space group: Immm (#71)

Basic Information

Formula
Dy3(ErTm)2
Alex-ID
agm005551908
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.26
ų
Cell a
3.4996
Å
Cell b
12.8987
Å
Cell c
5.3867
Å
α angle
77.93
°
β angle
90.00
°
γ angle
113.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ErTm)2
Dy
3.00 · 42.9%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-31.5322
eV
Raw total energy
-31.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.9682
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B2C3_398_spg71

Decomposition

Er2Tm ErTm2 Dy7Er2

Computed at

2023-06-12 02:24:34.352146

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: agm005551908).

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 agm005551908
data_agm005551908
_cell_length_a     3.49961
_cell_length_b     12.89865
_cell_length_c     5.38666
_cell_angle_alpha  77.93018
_cell_angle_beta   90.00422
_cell_angle_gamma  113.98738
_cell_volume       216.25990
_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 0.67335 0.44899 0.27557 1.00000
  Dy3 Dy 0.32665 0.55101 0.72443 1.00000
  Er1 Er 0.73931 0.15888 0.42071 1.00000
  Er2 Er 0.26069 0.84112 0.57929 1.00000
  Tm1 Tm 0.42685 0.28379 0.85827 1.00000
  Tm2 Tm 0.57315 0.71621 0.14173 1.00000
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