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Dy3Ho4PaAs8

Alexandria ALEX

Alex-ID: agm044275899 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Ho4PaAs8
Alex-ID
agm044275899
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.04
ų
Cell a
8.1998
Å
Cell b
8.1998
Å
Cell c
8.1998
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho4PaAs8
Dy
3.00 · 18.8%
Ho
4.00 · 25.0%
Pa
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.4799
eV/atom
Corrected total energy
-102.4981
eV
Raw total energy
-102.4981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3719
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ho5PaAs6 Dy5PaAs6 DyHo3As4

Computed at

2025-01-30 18:09:27

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: agm044275899).

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 agm044275899
data_agm044275899
_cell_length_a     8.19983
_cell_length_b     8.19983
_cell_length_c     8.19983
_cell_angle_alpha  60.02107
_cell_angle_beta   60.02107
_cell_angle_gamma  60.02107
_cell_volume       390.03734
_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 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74727 0.25194 0.25194 1.00000
  As2 As 0.25194 0.25194 0.74727 1.00000
  As3 As 0.25043 0.25043 0.25043 1.00000
  As4 As 0.25194 0.74727 0.25194 1.00000
  As5 As 0.74806 0.25273 0.74806 1.00000
  As6 As 0.74957 0.74957 0.74957 1.00000
  As7 As 0.74806 0.74806 0.25273 1.00000
  As8 As 0.25273 0.74806 0.74806 1.00000
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