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Dy4Y7Tm

Alexandria ALEX

Alex-ID: agm003665488 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Y7Tm
Alex-ID
agm003665488
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.44
ų
Cell a
5.8637
Å
Cell b
11.6159
Å
Cell c
6.7052
Å
α angle
83.53
°
β angle
64.07
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y7Tm
Dy
4.00 · 33.3%
Y
7.00 · 58.3%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3065
eV/atom
Formation energy
0.3019
eV/atom
Corrected total energy
-64.5049
eV
Raw total energy
-64.5049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.7833
Total magnetisation
0.4833
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Dy5Y DyY5 Y5Tm

Computed at

2022-04-20 17:54:54.577214

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: agm003665488).

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 agm003665488
data_agm003665488
_cell_length_a     5.86373
_cell_length_b     11.61594
_cell_length_c     6.70521
_cell_angle_alpha  83.52723
_cell_angle_beta   64.07132
_cell_angle_gamma  75.38040
_cell_volume       397.43711
_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 0.64285 0.22454 0.48976 1.00000
  Dy2 Dy 0.35715 0.77546 0.51024 1.00000
  Dy3 Dy 0.76940 0.67334 0.78785 1.00000
  Dy4 Dy 0.23060 0.32666 0.21215 1.00000
  Y1 Y 0.78874 0.92415 0.49836 1.00000
  Y2 Y 0.21126 0.07585 0.50164 1.00000
  Y3 Y 0.06608 0.68806 0.17978 1.00000
  Y4 Y 0.93392 0.31194 0.82022 1.00000
  Y5 Y 0.36733 0.49686 0.76848 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63267 0.50314 0.23152 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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