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DyCrH6

Alexandria ALEX

Alex-ID: agm079908827 · Space group: P1 (#1)

Basic Information

Formula
DyCrH6
Alex-ID
agm079908827
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
63.93
ų
Cell a
3.5457
Å
Cell b
4.3223
Å
Cell c
4.2857
Å
α angle
84.58
°
β angle
83.15
°
γ angle
79.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCrH6
Dy
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-35.6889
eV
Raw total energy
-35.6889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1443
eV
DOS at Fermi level
1.1970
Total magnetisation
2.8526
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CrH DyH3 H2

Computed at

2025-06-25 18:58:03

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: agm079908827).

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 agm079908827
data_agm079908827
_cell_length_a     3.54565
_cell_length_b     4.32233
_cell_length_c     4.28569
_cell_angle_alpha  84.57603
_cell_angle_beta   83.14656
_cell_angle_gamma  79.42880
_cell_volume       63.92649
_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 0.31228 0.27780 0.67356 1.00000
  Cr1 Cr 0.68828 0.72729 0.15741 1.00000
  H1 H 0.75677 0.45777 0.88493 1.00000
  H2 H 0.22716 0.60617 0.15071 1.00000
  H3 H 0.37603 0.07077 0.16444 1.00000
  H4 H 0.46938 0.77866 0.52596 1.00000
  H5 H 0.81748 0.37097 0.36969 1.00000
  H6 H 0.85262 0.96057 0.82329 1.00000
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