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Sc2Co2H7

Alexandria ALEX

Alex-ID: agm006344544 · Space group: P-1 (#2)

Basic Information

Formula
Sc2Co2H7
Alex-ID
agm006344544
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
81.09
ų
Cell a
3.5294
Å
Cell b
4.3694
Å
Cell c
5.6424
Å
α angle
69.25
°
β angle
94.56
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Co2H7
Sc
2.00 · 18.2%
Co
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.4460
eV/atom
Corrected total energy
-54.4951
eV
Raw total energy
-54.4951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_129_spg12

Decomposition

ScCoH4 ScCoH3

Computed at

2024-02-24 20:51:26

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: agm006344544).

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 agm006344544
data_agm006344544
_cell_length_a     3.52936
_cell_length_b     4.36943
_cell_length_c     5.64243
_cell_angle_alpha  69.24558
_cell_angle_beta   94.55600
_cell_angle_gamma  90.37887
_cell_volume       81.08825
_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
  Sc1 Sc 0.77316 0.82165 0.77598 1.00000
  Sc2 Sc 0.22684 0.17835 0.22402 1.00000
  Co1 Co 0.27418 0.33658 0.68862 1.00000
  Co2 Co 0.72582 0.66342 0.31138 1.00000
  H1 H 0.26704 0.53977 0.87012 1.00000
  H2 H 0.25761 0.02736 0.61094 1.00000
  H3 H 0.73296 0.46023 0.12988 1.00000
  H4 H 0.74239 0.97264 0.38906 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.76872 0.38392 0.63686 1.00000
  H7 H 0.23128 0.61608 0.36314 1.00000
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