Navigation

HEAS Data Platform · Materials Science Database

Dy2Er3HfP6

Alexandria ALEX

Alex-ID: agm045222167 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Er3HfP6
Alex-ID
agm045222167
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.93
ų
Cell a
6.8041
Å
Cell b
6.8041
Å
Cell c
6.7979
Å
α angle
80.35
°
β angle
99.65
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3HfP6
Dy
2.00 · 16.7%
Er
3.00 · 25.0%
Hf
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.5620
eV/atom
Corrected total energy
-84.0526
eV
Raw total energy
-84.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Er5HfP6 Dy3ErP4 DyEr2HfP4

Computed at

2025-02-28 15:28:43

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: agm045222167).

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 agm045222167
data_agm045222167
_cell_length_a     6.80408
_cell_length_b     6.80408
_cell_length_c     6.79790
_cell_angle_alpha  80.35267
_cell_angle_beta   99.64733
_cell_angle_gamma  60.04894
_cell_volume       256.93479
_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 0.33423 0.33423 0.00000 1.00000
  Dy2 Dy 0.66577 0.66577 0.00000 1.00000
  Er1 Er 0.16935 0.16935 0.50000 1.00000
  Er2 Er 0.83065 0.83065 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  P1 P 0.40348 0.91873 0.24477 1.00000
  P2 P 0.23899 0.76101 0.75361 1.00000
  P3 P 0.59652 0.08127 0.75523 1.00000
  P4 P 0.08127 0.59652 0.24477 1.00000
  P5 P 0.76101 0.23899 0.24639 1.00000
  P6 P 0.91873 0.40348 0.75523 1.00000
Get direct link