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Dy3Hf2ScAs6

Alexandria ALEX

Alex-ID: agm044012706 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Hf2ScAs6
Alex-ID
agm044012706
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.09
ų
Cell a
8.8839
Å
Cell b
8.8839
Å
Cell c
7.9687
Å
α angle
76.76
°
β angle
103.24
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Hf2ScAs6
Dy
3.00 · 25.0%
Hf
2.00 · 16.7%
Sc
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.3341
eV/atom
Corrected total energy
-83.9565
eV
Raw total energy
-83.9565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.0675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy5HfAs6 Dy2HfScAs4 HfAs

Computed at

2024-12-04 11:01:45

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: agm044012706).

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 agm044012706
data_agm044012706
_cell_length_a     8.88392
_cell_length_b     8.88392
_cell_length_c     7.96866
_cell_angle_alpha  76.76310
_cell_angle_beta   103.23690
_cell_angle_gamma  154.19775
_cell_volume       266.08712
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.83410 0.16590 0.16599 1.00000
  Dy3 Dy 0.16590 0.83410 0.83401 1.00000
  Hf1 Hf 0.83356 0.16644 0.66664 1.00000
  Hf2 Hf 0.16644 0.83356 0.33336 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33632 0.66368 0.90577 1.00000
  As2 As 0.67057 0.32943 0.57453 1.00000
  As3 As 0.66368 0.33632 0.09423 1.00000
  As4 As 0.00446 0.99554 0.24217 1.00000
  As5 As 0.99554 0.00446 0.75783 1.00000
  As6 As 0.32943 0.67057 0.42547 1.00000
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