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SrH6C

Alexandria ALEX

Alex-ID: agm079298352 · Space group: P1 (#1)

Basic Information

Formula
SrH6C
Alex-ID
agm079298352
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.28
ų
Cell a
4.0086
Å
Cell b
4.0068
Å
Cell c
8.6925
Å
α angle
112.84
°
β angle
80.64
°
γ angle
120.05
°

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
0.0760
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-33.5250
eV
Raw total energy
-33.5250
eV

Electronic Structure

Indirect band gap
2.7528
eV
Direct band gap
3.2421
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_395_spg12

Decomposition

H4C SrH2

Computed at

2025-06-27 10:38:45

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: agm079298352).

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 agm079298352
data_agm079298352
_cell_length_a     4.00861
_cell_length_b     4.00684
_cell_length_c     8.69247
_cell_angle_alpha  112.84470
_cell_angle_beta   80.63879
_cell_angle_gamma  120.05243
_cell_volume       111.28054
_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 0.33510 0.49439 0.18187 1.00000
  H1 H 0.50145 0.19781 0.58186 1.00000
  H2 H 0.12761 0.11148 0.72908 1.00000
  H3 H 0.67881 0.26168 0.29466 1.00000
  H4 H 0.34811 0.78764 0.65897 1.00000
  H5 H 0.61905 0.31602 0.79238 1.00000
  H6 H 0.99187 0.72879 0.07057 1.00000
  C1 C 0.39801 0.10219 0.69061 1.00000
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