Navigation

HEAS Data Platform · Materials Science Database

SrH7C2

Alexandria ALEX

Alex-ID: agm006201464 · Space group: P1 (#1)

Basic Information

Formula
SrH7C2
Alex-ID
agm006201464
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
152.04
ų
Cell a
11.2901
Å
Cell b
12.2593
Å
Cell c
4.4573
Å
α angle
114.50
°
β angle
17.93
°
γ angle
121.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Sr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-45.2710
eV
Raw total energy
-45.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
1.2135
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

AB2C7_952_spg2

Decomposition

C H4C SrH2

Computed at

2024-02-07 09:43:05

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: agm006201464).

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 agm006201464
data_agm006201464
_cell_length_a     11.29014
_cell_length_b     12.25928
_cell_length_c     4.45731
_cell_angle_alpha  114.50385
_cell_angle_beta   17.93457
_cell_angle_gamma  121.86479
_cell_volume       152.04206
_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
  H1 H 0.00584 0.89898 0.77798 1.00000
  H2 H 0.04407 0.68565 0.98221 1.00000
  H3 H 0.50812 0.65564 0.26237 1.00000
  H4 H 0.11378 0.05348 0.50562 1.00000
  H5 H 0.52401 0.99988 0.46689 1.00000
  H6 H 0.38480 0.05959 0.20591 1.00000
  H7 H 0.74048 0.65224 0.34881 1.00000
  C1 C 0.25772 0.00314 0.23756 1.00000
  C2 C 0.71362 0.61703 0.61017 1.00000
  Sr1 Sr 0.93996 0.43175 0.07065 1.00000
Get direct link