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SrH6C

Alexandria ALEX

Alex-ID: agm079973418 · Space group: P1 (#1)

Basic Information

Formula
SrH6C
Alex-ID
agm079973418
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.80
ų
Cell a
6.2375
Å
Cell b
6.5410
Å
Cell c
4.6685
Å
α angle
54.20
°
β angle
52.70
°
γ angle
39.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH6C
Sr
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-32.2075
eV
Raw total energy
-32.2075
eV

Electronic Structure

Indirect band gap
3.0217
eV
Direct band gap
3.0217
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

H4C SrH2

Computed at

2025-06-25 23:27:50

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: agm079973418).

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 agm079973418
data_agm079973418
_cell_length_a     6.23746
_cell_length_b     6.54100
_cell_length_c     4.66852
_cell_angle_alpha  54.19611
_cell_angle_beta   52.69859
_cell_angle_gamma  39.52908
_cell_volume       93.79569
_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 0.57945 0.58648 0.44930 1.00000
  H1 H 0.58049 0.08309 0.00963 1.00000
  H2 H 0.59881 0.64019 0.88876 1.00000
  H3 H 0.95628 0.97259 0.27790 1.00000
  H4 H 0.19766 0.36029 0.87215 1.00000
  H5 H 0.85095 0.92116 0.45336 1.00000
  H6 H 0.19786 0.43731 0.19256 1.00000
  C1 C 0.28850 0.24888 0.10634 1.00000
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