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ScTi(CoH4)2

Alexandria ALEX

Alex-ID: agm007402914 · Space group: P-1 (#2)

Basic Information

Formula
ScTi(CoH4)2
Alex-ID
agm007402914
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.82
ų
Cell a
4.6876
Å
Cell b
5.5808
Å
Cell c
4.5025
Å
α angle
113.14
°
β angle
89.31
°
γ angle
125.20
°

Composition

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

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.3061
eV/atom
Corrected total energy
-58.0652
eV
Raw total energy
-58.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

ScCoH4 ScCoH6 TiCoH3

Computed at

2024-06-24 12:10:10.470310

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: agm007402914).

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 agm007402914
data_agm007402914
_cell_length_a     4.68765
_cell_length_b     5.58078
_cell_length_c     4.50252
_cell_angle_alpha  113.14075
_cell_angle_beta   89.30941
_cell_angle_gamma  125.20216
_cell_volume       84.82175
_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 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.74406 0.50270 0.16077 1.00000
  Co2 Co 0.25594 0.49730 0.83923 1.00000
  H1 H 0.99468 0.73101 0.54787 1.00000
  H2 H 0.61537 0.72493 0.16409 1.00000
  H3 H 0.00532 0.26899 0.45213 1.00000
  H4 H 0.46411 0.26011 0.30185 1.00000
  H5 H 0.53589 0.73989 0.69815 1.00000
  H6 H 0.90348 0.28943 0.97287 1.00000
  H7 H 0.09652 0.71057 0.02713 1.00000
  H8 H 0.38463 0.27507 0.83591 1.00000
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