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Dy4GeP2H

Alexandria ALEX

Alex-ID: agm007457414 · Space group: Cmcm (#63)

Basic Information

Formula
Dy4GeP2H
Alex-ID
agm007457414
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
348.57
ų
Cell a
6.7873
Å
Cell b
6.7873
Å
Cell c
13.4897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4GeP2H
Dy
8.00 · 50.0%
Ge
2.00 · 12.5%
P
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.1986
eV/atom
Corrected total energy
-93.3618
eV
Raw total energy
-93.3618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Dy10Ge6H Dy4Ge3 DyH2 DyP

Computed at

2024-04-07 10:03:24

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: agm007457414).

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 agm007457414
data_agm007457414
_cell_length_a     6.78729
_cell_length_b     6.78729
_cell_length_c     13.48966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.88094
_cell_volume       348.57030
_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 0.22963 0.77037 0.12220 1.00000
  Dy2 Dy 0.77037 0.22963 0.62220 1.00000
  Dy3 Dy 0.77037 0.22963 0.87780 1.00000
  Dy4 Dy 0.22963 0.77037 0.37780 1.00000
  Dy5 Dy 0.50000 0.50000 0.50000 1.00000
  Dy6 Dy 0.50000 0.50000 0.00000 1.00000
  Dy7 Dy 0.05584 0.94416 0.75000 1.00000
  Dy8 Dy 0.94416 0.05584 0.25000 1.00000
  Ge1 Ge 0.39046 0.60954 0.75000 1.00000
  Ge2 Ge 0.60954 0.39046 0.25000 1.00000
  P1 P 0.13543 0.86457 0.56085 1.00000
  P2 P 0.86457 0.13543 0.06085 1.00000
  P3 P 0.86457 0.13543 0.43915 1.00000
  P4 P 0.13543 0.86457 0.93915 1.00000
  H1 H 0.65624 0.34376 0.75000 1.00000
  H2 H 0.34376 0.65624 0.25000 1.00000
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