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Dy4SnP2H

Alexandria ALEX

Alex-ID: agm007457425 · Space group: Cmcm (#63)

Basic Information

Formula
Dy4SnP2H
Alex-ID
agm007457425
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
364.82
ų
Cell a
6.9897
Å
Cell b
6.9897
Å
Cell c
13.6648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4SnP2H
Dy
8.00 · 50.0%
Sn
2.00 · 12.5%
P
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-91.9989
eV
Raw total energy
-91.9989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_344_spg63

Decomposition

Dy10Sn6P DyH2 DyP

Computed at

2024-04-22 11:26:12.375735

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: agm007457425).

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 agm007457425
data_agm007457425
_cell_length_a     6.98969
_cell_length_b     6.98969
_cell_length_c     13.66478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.87582
_cell_volume       364.81529
_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 0.73537 0.26463 0.61656 1.00000
  Dy2 Dy 0.26463 0.73537 0.11656 1.00000
  Dy3 Dy 0.26463 0.73537 0.38344 1.00000
  Dy4 Dy 0.73537 0.26463 0.88344 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Dy6 Dy 0.00000 0.00000 0.50000 1.00000
  Dy7 Dy 0.57097 0.42903 0.25000 1.00000
  Dy8 Dy 0.42903 0.57097 0.75000 1.00000
  Sn1 Sn 0.89369 0.10631 0.25000 1.00000
  Sn2 Sn 0.10631 0.89369 0.75000 1.00000
  P1 P 0.63411 0.36589 0.05880 1.00000
  P2 P 0.36589 0.63411 0.55880 1.00000
  P3 P 0.36589 0.63411 0.94120 1.00000
  P4 P 0.63411 0.36589 0.44120 1.00000
  H1 H 0.16071 0.83929 0.25000 1.00000
  H2 H 0.83929 0.16071 0.75000 1.00000
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