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Dy2PH3

Alexandria ALEX

Alex-ID: agm006396337 · Space group: C2/m (#12)

Basic Information

Formula
Dy2PH3
Alex-ID
agm006396337
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.49
ų
Cell a
7.2640
Å
Cell b
7.2640
Å
Cell c
6.8514
Å
α angle
64.91
°
β angle
64.91
°
γ angle
29.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PH3
Dy
4.00 · 33.3%
P
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.9617
eV/atom
Corrected total energy
-60.2132
eV
Raw total energy
-60.2132
eV

Electronic Structure

Indirect band gap
0.6258
eV
Direct band gap
0.7943
eV
DOS at Fermi level
-0.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

DyH3 DyP

Computed at

2024-05-04 01:36:51.976956

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: agm006396337).

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 agm006396337
data_agm006396337
_cell_length_a     7.26399
_cell_length_b     7.26399
_cell_length_c     6.85143
_cell_angle_alpha  64.91021
_cell_angle_beta   64.91021
_cell_angle_gamma  29.60161
_cell_volume       160.48603
_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 0.52780 0.52780 0.24126 1.00000
  Dy2 Dy 0.47220 0.47220 0.75874 1.00000
  Dy3 Dy 0.21074 0.21074 0.78458 1.00000
  Dy4 Dy 0.78926 0.78926 0.21542 1.00000
  P1 P 0.12870 0.12870 0.45913 1.00000
  P2 P 0.87130 0.87130 0.54087 1.00000
  H1 H 0.69593 0.69593 0.01790 1.00000
  H2 H 0.06805 0.06805 0.07775 1.00000
  H3 H 0.40300 0.40300 0.13026 1.00000
  H4 H 0.59700 0.59700 0.86974 1.00000
  H5 H 0.93195 0.93195 0.92225 1.00000
  H6 H 0.30407 0.30407 0.98210 1.00000
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