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DyHo6Th2Sc3

Alexandria ALEX

Alex-ID: agm004650239 · Space group: C2/m (#12)

Basic Information

Formula
DyHo6Th2Sc3
Alex-ID
agm004650239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.32
ų
Cell a
6.0419
Å
Cell b
6.0419
Å
Cell c
11.4456
Å
α angle
95.04
°
β angle
95.04
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo6Th2Sc3
Dy
1.00 · 8.3%
Ho
6.00 · 50.0%
Th
2.00 · 16.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-65.2621
eV
Raw total energy
-65.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
19.3405
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Dy2Ho7 Ho2Th Dy5Ho Sc

Computed at

2022-06-29 02:26:40.227258

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: agm004650239).

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 agm004650239
data_agm004650239
_cell_length_a     6.04192
_cell_length_b     6.04192
_cell_length_c     11.44561
_cell_angle_alpha  95.04154
_cell_angle_beta   95.04154
_cell_angle_gamma  119.97121
_cell_volume       356.31835
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.91392 0.57800 0.74285 1.00000
  Ho2 Ho 0.74982 0.74982 0.25698 1.00000
  Ho3 Ho 0.08608 0.42200 0.25715 1.00000
  Ho4 Ho 0.57800 0.91392 0.74285 1.00000
  Ho5 Ho 0.25018 0.25018 0.74302 1.00000
  Ho6 Ho 0.42200 0.08608 0.25715 1.00000
  Th1 Th 0.33320 0.66680 0.00000 1.00000
  Th2 Th 0.66680 0.33320 0.00000 1.00000
  Sc1 Sc 0.16644 0.83356 0.50000 1.00000
  Sc2 Sc 0.83356 0.16644 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
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