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HfSc(CoH4)2

Alexandria ALEX

Alex-ID: agm007403022 · Space group: C2/m (#12)

Basic Information

Formula
HfSc(CoH4)2
Alex-ID
agm007403022
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.67
ų
Cell a
5.4981
Å
Cell b
5.4981
Å
Cell c
6.3168
Å
α angle
47.52
°
β angle
47.52
°
γ angle
43.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc(CoH4)2
Hf
1.00 · 8.3%
Sc
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-60.6752
eV
Raw total energy
-60.6752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.8930
Total magnetisation
0.6254
μB

Additional Information

Prototype ID

ABC2D8_193_spg2

Decomposition

ScCoH4 ScCoH6 HfCoH3

Computed at

2024-03-26 10:18:08.568907

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: agm007403022).

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 agm007403022
data_agm007403022
_cell_length_a     5.49809
_cell_length_b     5.49809
_cell_length_c     6.31684
_cell_angle_alpha  47.52183
_cell_angle_beta   47.52183
_cell_angle_gamma  43.06167
_cell_volume       89.66536
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.75803 0.75803 0.61724 1.00000
  Co2 Co 0.24197 0.24197 0.38276 1.00000
  H1 H 0.98617 0.98617 0.34920 1.00000
  H2 H 0.54890 0.54890 0.79410 1.00000
  H3 H 0.01383 0.01383 0.65080 1.00000
  H4 H 0.48220 0.99383 0.83271 1.00000
  H5 H 0.51780 0.00617 0.16729 1.00000
  H6 H 0.99383 0.48220 0.83271 1.00000
  H7 H 0.00617 0.51780 0.16729 1.00000
  H8 H 0.45110 0.45110 0.20590 1.00000
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