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DyEr(HfP2)2

Alexandria ALEX

Alex-ID: agm034730909 · Space group: Imma (#74)

Basic Information

Formula
DyEr(HfP2)2
Alex-ID
agm034730909
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
318.22
ų
Cell a
7.6636
Å
Cell b
7.6636
Å
Cell c
7.6636
Å
α angle
120.02
°
β angle
120.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr(HfP2)2
Dy
2.00 · 12.5%
Er
2.00 · 12.5%
Hf
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.4478
eV/atom
Corrected total energy
-124.5907
eV
Raw total energy
-124.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.5969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Dy5HfP6 DyEr2HfP4 HfP

Computed at

2025-01-06 20:40:55

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: agm034730909).

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 agm034730909
data_agm034730909
_cell_length_a     7.66359
_cell_length_b     7.66359
_cell_length_c     7.66359
_cell_angle_alpha  120.01769
_cell_angle_beta   119.99680
_cell_angle_gamma  89.98745
_cell_volume       318.22498
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  Hf4 Hf 0.00000 0.00000 0.00000 1.00000
  P1 P 0.76738 0.75526 0.01212 1.00000
  P2 P 0.24314 0.75526 0.48788 1.00000
  P3 P 0.75686 0.24474 0.51212 1.00000
  P4 P 0.23262 0.24474 0.98788 1.00000
  P5 P 0.24396 0.23350 0.48954 1.00000
  P6 P 0.24396 0.75442 0.01046 1.00000
  P7 P 0.75604 0.24558 0.98954 1.00000
  P8 P 0.75604 0.76650 0.51046 1.00000
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