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Dy2Ho3Tm5

Alexandria ALEX

Alex-ID: agm005603341 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Dy2Ho3Tm5
Alex-ID
agm005603341
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
630.59
ų
Cell a
9.3673
Å
Cell b
9.3549
Å
Cell c
10.9415
Å
α angle
125.77
°
β angle
125.79
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3Tm5
Dy
4.00 · 20.0%
Ho
6.00 · 30.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
0.2044
eV/atom
Corrected total energy
-86.5139
eV
Raw total energy
-86.5139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
34.8071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Dy5Ho HoTm5 Dy2Ho7

Computed at

2023-06-16 20:48:26.177681

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: agm005603341).

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 agm005603341
data_agm005603341
_cell_length_a     9.36729
_cell_length_b     9.35493
_cell_length_c     10.94148
_cell_angle_alpha  125.76752
_cell_angle_beta   125.79280
_cell_angle_gamma  68.48369
_cell_volume       630.58861
_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 0.76913 0.02619 0.74759 1.00000
  Dy2 Dy 0.23087 0.97381 0.25241 1.00000
  Dy3 Dy 0.47845 0.72139 0.74759 1.00000
  Dy4 Dy 0.52155 0.27861 0.25241 1.00000
  Ho1 Ho 0.22878 0.97878 0.95756 1.00000
  Ho2 Ho 0.77122 0.02122 0.04244 1.00000
  Ho3 Ho 0.72505 0.48269 0.25627 1.00000
  Ho4 Ho 0.27495 0.51731 0.74373 1.00000
  Ho5 Ho 0.03123 0.77358 0.25627 1.00000
  Ho6 Ho 0.96877 0.22642 0.74373 1.00000
  Tm1 Tm 0.27004 0.52004 0.04008 1.00000
  Tm2 Tm 0.72996 0.47996 0.95992 1.00000
  Tm3 Tm 0.02690 0.77690 0.55379 1.00000
  Tm4 Tm 0.52438 0.27438 0.54876 1.00000
  Tm5 Tm 0.97310 0.22310 0.44621 1.00000
  Tm6 Tm 0.47562 0.72562 0.45124 1.00000
  Tm7 Tm 0.87654 0.62440 0.73610 1.00000
  Tm8 Tm 0.12346 0.37560 0.26390 1.00000
  Tm9 Tm 0.35957 0.11170 0.73610 1.00000
  Tm10 Tm 0.64043 0.88830 0.26390 1.00000
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