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Dy2HoHfAs4

Alexandria ALEX

Alex-ID: agm040647643 · Space group: Imma (#74)

Basic Information

Formula
Dy2HoHfAs4
Alex-ID
agm040647643
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
370.26
ų
Cell a
8.0588
Å
Cell b
8.0588
Å
Cell c
8.0588
Å
α angle
119.83
°
β angle
120.10
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HoHfAs4
Dy
4.00 · 25.0%
Ho
2.00 · 12.5%
Hf
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.3996
eV/atom
Corrected total energy
-107.0689
eV
Raw total energy
-107.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

DyHoAs2 Dy3HoAs4 HfAs

Computed at

2025-03-09 10:31:28

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: agm040647643).

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 agm040647643
data_agm040647643
_cell_length_a     8.05879
_cell_length_b     8.05879
_cell_length_c     8.05879
_cell_angle_alpha  119.83344
_cell_angle_beta   120.09958
_cell_angle_gamma  90.05816
_cell_volume       370.26391
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75585 0.75669 0.99916 1.00000
  As2 As 0.25753 0.75669 0.50084 1.00000
  As3 As 0.74247 0.24331 0.49916 1.00000
  As4 As 0.24415 0.24331 0.00084 1.00000
  As5 As 0.74959 0.23717 0.98757 1.00000
  As6 As 0.74959 0.76202 0.51243 1.00000
  As7 As 0.25041 0.23798 0.48757 1.00000
  As8 As 0.25041 0.76283 0.01243 1.00000
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