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Dy3P2H

Alexandria ALEX

Alex-ID: agm006426166 · Space group: C2/c (#15)

Basic Information

Formula
Dy3P2H
Alex-ID
agm006426166
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.59
ų
Cell a
6.7134
Å
Cell b
6.7134
Å
Cell c
7.9178
Å
α angle
72.86
°
β angle
72.86
°
γ angle
48.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3P2H
Dy
6.00 · 50.0%
P
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-1.1680
eV/atom
Corrected total energy
-69.7579
eV
Raw total energy
-69.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
4.7279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Dy6P5 Dy DyH2

Computed at

2024-03-01 22:53:19.246895

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: agm006426166).

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 agm006426166
data_agm006426166
_cell_length_a     6.71338
_cell_length_b     6.71338
_cell_length_c     7.91780
_cell_angle_alpha  72.86262
_cell_angle_beta   72.86262
_cell_angle_gamma  48.41225
_cell_volume       252.59100
_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 0.48347 0.51653 0.75000 1.00000
  Dy2 Dy 0.51653 0.48347 0.25000 1.00000
  Dy3 Dy 0.82794 0.82860 0.58599 1.00000
  Dy4 Dy 0.17140 0.17206 0.91401 1.00000
  Dy5 Dy 0.82860 0.82794 0.08599 1.00000
  Dy6 Dy 0.17206 0.17140 0.41401 1.00000
  P1 P 0.33403 0.33329 0.08318 1.00000
  P2 P 0.33329 0.33403 0.58318 1.00000
  P3 P 0.66671 0.66597 0.41682 1.00000
  P4 P 0.66597 0.66671 0.91682 1.00000
  H1 H 0.97344 0.02656 0.25000 1.00000
  H2 H 0.02656 0.97344 0.75000 1.00000
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