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Dy4Hf8Co15P16

Alexandria ALEX

Alex-ID: agm018965666 · Space group: Pm (#6)

Basic Information

Formula
Dy4Hf8Co15P16
Alex-ID
agm018965666
Elements
4
Sites
43
Space group
Pm (#6)
Crystal system
monoclinic
Volume
617.82
ų
Cell a
8.9966
Å
Cell b
3.6950
Å
Cell c
18.6996
Å
α angle
90.00
°
β angle
96.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Hf8Co15P16
Dy
4.00 · 9.3%
Hf
8.00 · 18.6%
Co
15.00 · 34.9%
P
16.00 · 37.2%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.0721
eV/atom
Corrected total energy
-337.5562
eV
Raw total energy
-337.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9071
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B8C15D16_0_spg6

Decomposition

Hf2Co4P3 Dy5HfP6 CoP3 DyP

Computed at

2025-02-25 22:08:00

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: agm018965666).

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 agm018965666
data_agm018965666
_cell_length_a     8.99659
_cell_length_b     3.69501
_cell_length_c     18.69961
_cell_angle_alpha  90.00000
_cell_angle_beta   96.33957
_cell_angle_gamma  90.00000
_cell_volume       617.82027
_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 0.37059 0.00000 0.62329 1.00000
  Dy2 Dy 0.35823 0.00000 0.12070 1.00000
  Dy3 Dy 0.61803 0.50000 0.87164 1.00000
  Dy4 Dy 0.63838 0.50000 0.37978 1.00000
  Hf1 Hf 0.12058 0.00000 0.94964 1.00000
  Hf2 Hf 0.13390 0.00000 0.44877 1.00000
  Hf3 Hf 0.87717 0.50000 0.55167 1.00000
  Hf4 Hf 0.86222 0.50000 0.04980 1.00000
  Hf5 Hf 0.15781 0.00000 0.77302 1.00000
  Hf6 Hf 0.13891 0.00000 0.27000 1.00000
  Hf7 Hf 0.86566 0.50000 0.73003 1.00000
  Hf8 Hf 0.85681 0.50000 0.22952 1.00000
  Co1 Co 0.88227 0.00000 0.83993 1.00000
  Co2 Co 0.88541 0.00000 0.34101 1.00000
  Co3 Co 0.12198 0.50000 0.65918 1.00000
  Co4 Co 0.11033 0.50000 0.15927 1.00000
  Co5 Co 0.61126 0.00000 0.50659 1.00000
  Co6 Co 0.60143 0.00000 0.00712 1.00000
  Co7 Co 0.38627 0.50000 0.99552 1.00000
  Co8 Co 0.39623 0.50000 0.49173 1.00000
  Co9 Co 0.71365 0.00000 0.63834 1.00000
  Co10 Co 0.69783 0.00000 0.14147 1.00000
  Co11 Co 0.29485 0.50000 0.86283 1.00000
  Co12 Co 0.29851 0.50000 0.35795 1.00000
  Co13 Co 0.43813 0.00000 0.29050 1.00000
  Co14 Co 0.57228 0.50000 0.70396 1.00000
  Co15 Co 0.55852 0.50000 0.20978 1.00000
  P1 P 0.97786 0.00000 0.65021 1.00000
  P2 P 0.96254 0.00000 0.14721 1.00000
  P3 P 0.03131 0.50000 0.85227 1.00000
  P4 P 0.03300 0.50000 0.35205 1.00000
  P5 P 0.81666 0.00000 0.95177 1.00000
  P6 P 0.83197 0.00000 0.45505 1.00000
  P7 P 0.17919 0.50000 0.54591 1.00000
  P8 P 0.16445 0.50000 0.04597 1.00000
  P9 P 0.66885 0.00000 0.75726 1.00000
  P10 P 0.67012 0.00000 0.26374 1.00000
  P11 P 0.34371 0.50000 0.74098 1.00000
  P12 P 0.32622 0.50000 0.23652 1.00000
  P13 P 0.40380 0.00000 0.92180 1.00000
  P14 P 0.41621 0.00000 0.41706 1.00000
  P15 P 0.59114 0.50000 0.58064 1.00000
  P16 P 0.58115 0.50000 0.08343 1.00000
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