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Cr13H2

Alexandria ALEX

Alex-ID: agm006244445 · Space group: P-1 (#2)

Basic Information

Formula
Cr13H2
Alex-ID
agm006244445
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.95
ų
Cell a
4.7513
Å
Cell b
6.3530
Å
Cell c
6.4801
Å
α angle
112.91
°
β angle
111.94
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr13H2
Cr
13.00 · 86.7%
H
2.00 · 13.3%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
0.1562
eV/atom
Corrected total energy
-129.2400
eV
Raw total energy
-129.2400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
11.5344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_132_spg2

Decomposition

CrH Cr

Computed at

2025-05-26 19:19:56

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: agm006244445).

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 agm006244445
data_agm006244445
_cell_length_a     4.75128
_cell_length_b     6.35299
_cell_length_c     6.48006
_cell_angle_alpha  112.90833
_cell_angle_beta   111.93788
_cell_angle_gamma  97.68569
_cell_volume       157.95366
_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
  Cr1 Cr 0.58074 0.90704 0.62285 1.00000
  Cr2 Cr 0.41927 0.09294 0.37718 1.00000
  Cr3 Cr 0.00002 0.00000 0.00001 1.00000
  Cr4 Cr 0.82855 0.51096 0.60183 1.00000
  Cr5 Cr 0.17139 0.48901 0.39814 1.00000
  Cr6 Cr 0.98422 0.68302 0.12671 1.00000
  Cr7 Cr 0.01576 0.31696 0.87327 1.00000
  Cr8 Cr 0.42137 0.37903 0.74576 1.00000
  Cr9 Cr 0.57864 0.62100 0.25425 1.00000
  Cr10 Cr 0.38608 0.77100 0.93705 1.00000
  Cr11 Cr 0.61391 0.22900 0.06295 1.00000
  Cr12 Cr 0.11198 0.91782 0.63174 1.00000
  Cr13 Cr 0.88804 0.08217 0.36826 1.00000
  H1 H 0.69158 0.68325 0.83768 1.00000
  H2 H 0.30845 0.31682 0.16232 1.00000
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