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Dy2Y2Tm

Alexandria ALEX

Alex-ID: agm003386565 · Space group: Imma (#74)

Basic Information

Formula
Dy2Y2Tm
Alex-ID
agm003386565
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
319.68
ų
Cell a
5.6589
Å
Cell b
3.5942
Å
Cell c
16.0707
Å
α angle
96.42
°
β angle
100.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y2Tm
Dy
4.00 · 40.0%
Y
4.00 · 40.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
0.1486
eV/atom
Corrected total energy
-51.7246
eV
Raw total energy
-51.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
14.5265
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_1354_spg74

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2022-02-12 02:12:59.095391

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: agm003386565).

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 agm003386565
data_agm003386565
_cell_length_a     5.65890
_cell_length_b     3.59425
_cell_length_c     16.07068
_cell_angle_alpha  96.42060
_cell_angle_beta   100.14052
_cell_angle_gamma  90.00000
_cell_volume       319.68043
_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 0.72867 0.97867 0.45735 1.00000
  Dy2 Dy 0.27133 0.02133 0.54265 1.00000
  Dy3 Dy 0.36944 0.11944 0.73889 1.00000
  Dy4 Dy 0.63056 0.88056 0.26111 1.00000
  Y1 Y 0.54252 0.29252 0.08505 1.00000
  Y2 Y 0.94162 0.19162 0.88323 1.00000
  Y3 Y 0.45748 0.70748 0.91495 1.00000
  Y4 Y 0.05838 0.80838 0.11677 1.00000
  Tm1 Tm 0.82777 0.57776 0.65553 1.00000
  Tm2 Tm 0.17223 0.42224 0.34447 1.00000
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