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YCrH6

Alexandria ALEX

Alex-ID: agm080298305 · Space group: P1 (#1)

Basic Information

Formula
YCrH6
Alex-ID
agm080298305
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
64.38
ų
Cell a
3.5425
Å
Cell b
4.3425
Å
Cell c
4.2954
Å
α angle
95.41
°
β angle
96.82
°
γ angle
79.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCrH6
Y
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.2516
eV/atom
Corrected total energy
-37.5378
eV
Raw total energy
-37.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1139
eV
DOS at Fermi level
1.1972
Total magnetisation
2.8676
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CrH YH3 H2

Computed at

2025-06-25 19:09:43

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: agm080298305).

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 agm080298305
data_agm080298305
_cell_length_a     3.54254
_cell_length_b     4.34248
_cell_length_c     4.29541
_cell_angle_alpha  95.40538
_cell_angle_beta   96.82310
_cell_angle_gamma  79.75988
_cell_volume       64.38399
_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
  Y1 Y 0.43791 0.44238 0.51815 1.00000
  Cr1 Cr 0.06115 0.99130 0.00148 1.00000
  H1 H 0.89909 0.75814 0.66798 1.00000
  H2 H 0.93322 0.34578 0.21373 1.00000
  H3 H 0.52232 0.11186 0.99174 1.00000
  H4 H 0.37156 0.64998 0.00958 1.00000
  H5 H 0.99201 0.25931 0.72930 1.00000
  H6 H 0.28274 0.94124 0.36804 1.00000
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