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Dy4Y2Tm5

Alexandria ALEX

Alex-ID: agm005641165 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Y2Tm5
Alex-ID
agm005641165
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.85
ų
Cell a
3.6323
Å
Cell b
9.7936
Å
Cell c
12.5719
Å
α angle
123.59
°
β angle
81.71
°
γ angle
111.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y2Tm5
Dy
4.00 · 36.4%
Y
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
0.0608
eV/atom
Corrected total energy
-53.0295
eV
Raw total energy
-53.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8227
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2023-06-24 08:58:19.749629

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: agm005641165).

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 agm005641165
data_agm005641165
_cell_length_a     3.63227
_cell_length_b     9.79360
_cell_length_c     12.57186
_cell_angle_alpha  123.58870
_cell_angle_beta   81.70554
_cell_angle_gamma  111.79002
_cell_volume       344.84717
_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 0.75628 0.42810 0.34369 1.00000
  Dy2 Dy 0.32377 0.35071 0.05420 1.00000
  Dy3 Dy 0.24372 0.57190 0.65631 1.00000
  Dy4 Dy 0.67623 0.64929 0.94580 1.00000
  Y1 Y 0.88930 0.27453 0.77035 1.00000
  Y2 Y 0.11070 0.72547 0.22965 1.00000
  Tm1 Tm 0.92700 0.04474 0.23604 1.00000
  Tm2 Tm 0.07300 0.95526 0.76396 1.00000
  Tm3 Tm 0.57969 0.83029 0.50081 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.42031 0.16971 0.49919 1.00000
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