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SrCo5H12

Alexandria ALEX

Alex-ID: agm006557653 · Space group: P-1 (#2)

Basic Information

Formula
SrCo5H12
Alex-ID
agm006557653
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.38
ų
Cell a
5.1003
Å
Cell b
6.3313
Å
Cell c
4.4674
Å
α angle
65.11
°
β angle
89.02
°
γ angle
81.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo5H12
Sr
1.00 · 5.6%
Co
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.1070
eV/atom
Corrected total energy
-78.1111
eV
Raw total energy
-78.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
9.5639
Total magnetisation
2.8477
μB

Additional Information

Prototype ID

AB5C12_23_spg2

Decomposition

CoH Sr3(CoH6)2 H2

Computed at

2024-02-26 10:34:54

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: agm006557653).

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 agm006557653
data_agm006557653
_cell_length_a     5.10028
_cell_length_b     6.33130
_cell_length_c     4.46741
_cell_angle_alpha  65.11455
_cell_angle_beta   89.01662
_cell_angle_gamma  81.80339
_cell_volume       129.38035
_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 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.65086 0.37142 0.74304 1.00000
  Co2 Co 0.34914 0.62858 0.25696 1.00000
  Co3 Co 0.87082 0.59414 0.17628 1.00000
  Co4 Co 0.12918 0.40586 0.82372 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81894 0.54888 0.84216 1.00000
  H2 H 0.18106 0.45112 0.15784 1.00000
  H3 H 0.05485 0.18150 0.15279 1.00000
  H4 H 0.94515 0.81850 0.84721 1.00000
  H5 H 0.39742 0.23258 0.86902 1.00000
  H6 H 0.60258 0.76742 0.13098 1.00000
  H7 H 0.37891 0.57932 0.65553 1.00000
  H8 H 0.62109 0.42068 0.34447 1.00000
  H9 H 0.96445 0.26284 0.65409 1.00000
  H10 H 0.03555 0.73716 0.34591 1.00000
  H11 H 0.30662 0.90947 0.02968 1.00000
  H12 H 0.69338 0.09053 0.97032 1.00000
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