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SrCo2H8Pt

Alexandria ALEX

Alex-ID: agm007268835 · Space group: P-1 (#2)

Basic Information

Formula
SrCo2H8Pt
Alex-ID
agm007268835
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.40
ų
Cell a
4.2205
Å
Cell b
4.7377
Å
Cell c
6.5162
Å
α angle
65.46
°
β angle
110.54
°
γ angle
115.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo2H8Pt
Sr
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-50.5743
eV
Raw total energy
-50.5743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
3.6872
Total magnetisation
1.1400
μB

Additional Information

Prototype ID

ABC2D8_1035_spg1

Decomposition

CoH SrH6Pt

Computed at

2024-03-26 07:37:15.376271

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: agm007268835).

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 agm007268835
data_agm007268835
_cell_length_a     4.22050
_cell_length_b     4.73770
_cell_length_c     6.51617
_cell_angle_alpha  65.45939
_cell_angle_beta   110.54388
_cell_angle_gamma  115.76872
_cell_volume       104.40397
_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 0.00000 1.00000
  Co1 Co 0.75276 0.83841 0.62015 1.00000
  Co2 Co 0.24724 0.16159 0.37985 1.00000
  H1 H 0.05282 0.43220 0.26330 1.00000
  H2 H 0.37629 0.86398 0.40130 1.00000
  H3 H 0.85015 0.85907 0.38111 1.00000
  H4 H 0.94718 0.56780 0.73670 1.00000
  H5 H 0.62371 0.13602 0.59870 1.00000
  H6 H 0.14985 0.14093 0.61889 1.00000
  H7 H 0.73326 0.70193 0.87906 1.00000
  H8 H 0.26674 0.29807 0.12094 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
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