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SrCr5H7

Alexandria ALEX

Alex-ID: agm006549941 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
SrCr5H7
Alex-ID
agm006549941
Elements
3
Sites
26
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
246.61
ų
Cell a
6.0949
Å
Cell b
6.0949
Å
Cell c
7.6657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCr5H7
Sr
2.00 · 7.7%
Cr
10.00 · 38.5%
H
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-0.0331
eV/atom
Corrected total energy
-145.8307
eV
Raw total energy
-145.8307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.0097
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB5C7_5_spg186

Decomposition

Sr2CrH6 CrH Cr

Computed at

2024-05-29 07:59:06.470517

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: agm006549941).

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 agm006549941
data_agm006549941
_cell_length_a     6.09493
_cell_length_b     6.09493
_cell_length_c     7.66567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.61375
_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
  Sr1 Sr 0.00000 0.00000 0.02817 1.00000
  Sr2 Sr 0.00000 0.00000 0.52817 1.00000
  Cr1 Cr 0.98558 0.49279 0.77829 1.00000
  Cr2 Cr 0.33333 0.66667 0.53774 1.00000
  Cr3 Cr 0.66667 0.33333 0.51855 1.00000
  Cr4 Cr 0.50721 0.49279 0.77829 1.00000
  Cr5 Cr 0.66667 0.33333 0.03774 1.00000
  Cr6 Cr 0.49279 0.98558 0.27829 1.00000
  Cr7 Cr 0.01442 0.50721 0.27829 1.00000
  Cr8 Cr 0.33333 0.66667 0.01855 1.00000
  Cr9 Cr 0.50721 0.01442 0.77829 1.00000
  Cr10 Cr 0.49279 0.50721 0.27829 1.00000
  H1 H 0.84171 0.68343 0.77815 1.00000
  H2 H 0.84171 0.15829 0.77815 1.00000
  H3 H 0.15829 0.84171 0.27815 1.00000
  H4 H 0.33333 0.66667 0.77814 1.00000
  H5 H 0.00001 0.50000 0.02836 1.00000
  H6 H 0.68343 0.84171 0.27815 1.00000
  H7 H 0.50000 0.00001 0.52836 1.00000
  H8 H 0.99999 0.50000 0.52836 1.00000
  H9 H 0.15829 0.31657 0.27815 1.00000
  H10 H 0.66667 0.33333 0.27814 1.00000
  H11 H 0.50000 0.50000 0.02836 1.00000
  H12 H 0.50000 0.99999 0.02836 1.00000
  H13 H 0.50000 0.50000 0.52836 1.00000
  H14 H 0.31657 0.15829 0.77815 1.00000
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