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Dy2Er3Tm

Alexandria ALEX

Alex-ID: agm019902508 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2Er3Tm
Alex-ID
agm019902508
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
364.67
ų
Cell a
9.2986
Å
Cell b
9.2986
Å
Cell c
11.3413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3Tm
Dy
4.00 · 33.3%
Er
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-54.7395
eV
Raw total energy
-54.7395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.1173
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

Er2Tm Dy7Er2 Er5Tm

Computed at

2025-01-04 04:14:28

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: agm019902508).

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 agm019902508
data_agm019902508
_cell_length_a     9.29860
_cell_length_b     9.29860
_cell_length_c     11.34134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16838
_cell_volume       364.67246
_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 0.72136 0.27864 0.25000 1.00000
  Dy2 Dy 0.27864 0.72136 0.75000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83344 0.16656 0.00042 1.00000
  Er2 Er 0.16656 0.83344 0.99958 1.00000
  Er3 Er 0.16656 0.83344 0.50042 1.00000
  Er4 Er 0.83344 0.16656 0.49958 1.00000
  Er5 Er 0.38859 0.61141 0.25000 1.00000
  Er6 Er 0.61141 0.38859 0.75000 1.00000
  Tm1 Tm 0.05487 0.94513 0.25000 1.00000
  Tm2 Tm 0.94513 0.05487 0.75000 1.00000
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