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Dy3Y(HfAs3)2

Alexandria ALEX

Alex-ID: agm046703662 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Y(HfAs3)2
Alex-ID
agm046703662
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.86
ų
Cell a
6.9448
Å
Cell b
6.9448
Å
Cell c
6.9596
Å
α angle
80.45
°
β angle
99.55
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y(HfAs3)2
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Hf
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.3553
eV/atom
Corrected total energy
-84.3417
eV
Raw total energy
-84.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
2.6707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy3YAs4 HfAs

Computed at

2024-12-20 20:15:29

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: agm046703662).

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 agm046703662
data_agm046703662
_cell_length_a     6.94484
_cell_length_b     6.94484
_cell_length_c     6.95955
_cell_angle_alpha  80.44654
_cell_angle_beta   99.55346
_cell_angle_gamma  59.89207
_cell_volume       273.85796
_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 0.16295 0.16295 0.00000 1.00000
  Dy2 Dy 0.83705 0.83705 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.33248 0.33248 0.50000 1.00000
  Hf2 Hf 0.66752 0.66752 0.50000 1.00000
  As1 As 0.42342 0.91989 0.73898 1.00000
  As2 As 0.26534 0.73466 0.26449 1.00000
  As3 As 0.57658 0.08011 0.26102 1.00000
  As4 As 0.08011 0.57658 0.73898 1.00000
  As5 As 0.73466 0.26534 0.73551 1.00000
  As6 As 0.91989 0.42342 0.26102 1.00000
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