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Dy2Ho6TmSc

Alexandria ALEX

Alex-ID: agm004980418 · Space group: C2/c (#15)

Basic Information

Formula
Dy2Ho6TmSc
Alex-ID
agm004980418
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
613.65
ų
Cell a
9.4023
Å
Cell b
8.6155
Å
Cell c
8.6155
Å
α angle
117.40
°
β angle
94.12
°
γ angle
94.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho6TmSc
Dy
4.00 · 20.0%
Ho
12.00 · 60.0%
Tm
2.00 · 10.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
0.1268
eV/atom
Corrected total energy
-92.4277
eV
Raw total energy
-92.4277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
25.3999
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Dy5Ho Dy2Ho7 HoTm5 Sc

Computed at

2022-08-02 10:06:47.880390

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: agm004980418).

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 agm004980418
data_agm004980418
_cell_length_a     9.40228
_cell_length_b     8.61549
_cell_length_c     8.61549
_cell_angle_alpha  117.40180
_cell_angle_beta   94.11874
_cell_angle_gamma  94.11874
_cell_volume       613.64641
_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 0.45393 0.80073 0.69825 1.00000
  Dy2 Dy 0.04607 0.30175 0.19927 1.00000
  Dy3 Dy 0.54607 0.19927 0.30175 1.00000
  Dy4 Dy 0.95393 0.69825 0.80073 1.00000
  Ho1 Ho 0.05580 0.12615 0.75179 1.00000
  Ho2 Ho 0.44420 0.24821 0.87385 1.00000
  Ho3 Ho 0.94420 0.87385 0.24821 1.00000
  Ho4 Ho 0.55580 0.75179 0.12615 1.00000
  Ho5 Ho 0.31050 0.99122 0.43244 1.00000
  Ho6 Ho 0.18950 0.56756 0.00878 1.00000
  Ho7 Ho 0.68950 0.00878 0.56756 1.00000
  Ho8 Ho 0.81050 0.43244 0.99122 1.00000
  Ho9 Ho 0.11725 0.70745 0.49569 1.00000
  Ho10 Ho 0.38275 0.50431 0.29255 1.00000
  Ho11 Ho 0.88275 0.29255 0.50431 1.00000
  Ho12 Ho 0.61725 0.49569 0.70745 1.00000
  Tm1 Tm 0.25000 0.97885 0.02115 1.00000
  Tm2 Tm 0.75000 0.02115 0.97885 1.00000
  Sc1 Sc 0.25000 0.41201 0.58799 1.00000
  Sc2 Sc 0.75000 0.58799 0.41201 1.00000
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