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Sc(CoH2)4

Alexandria ALEX

Alex-ID: agm097621654 · Space group: Cm (#8)

Basic Information

Formula
Sc(CoH2)4
Alex-ID
agm097621654
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.29
ų
Cell a
4.5681
Å
Cell b
5.0262
Å
Cell c
5.0259
Å
α angle
58.92
°
β angle
84.75
°
γ angle
84.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(CoH2)4
Sc
1.00 · 7.7%
Co
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-62.1000
eV
Raw total energy
-62.1000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.7195
Total magnetisation
1.9308
μB

Additional Information

Prototype ID

AB4C8_1452_spg8

Decomposition

Co3H2 ScCoH6

Computed at

2025-06-16 01:43:34

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: agm097621654).

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 agm097621654
data_agm097621654
_cell_length_a     4.56813
_cell_length_b     5.02621
_cell_length_c     5.02592
_cell_angle_alpha  58.91679
_cell_angle_beta   84.74537
_cell_angle_gamma  84.84902
_cell_volume       98.29067
_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 0.57460 0.70736 0.16896 1.00000
  Co1 Co 0.03495 0.04402 0.00178 1.00000
  Co2 Co 0.96107 0.04976 0.51147 1.00000
  Co3 Co 0.03450 0.54050 0.50540 1.00000
  Co4 Co 0.11022 0.53087 0.99173 1.00000
  H1 H 0.82825 0.24474 0.16098 1.00000
  H2 H 0.79399 0.22788 0.69072 1.00000
  H3 H 0.25568 0.35021 0.81014 1.00000
  H4 H 0.21705 0.34310 0.35370 1.00000
  H5 H 0.82814 0.69874 0.70778 1.00000
  H6 H 0.44867 0.49172 0.95458 1.00000
  H7 H 0.19479 0.87818 0.33894 1.00000
  H8 H 0.21808 0.89290 0.80383 1.00000
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