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In12Co4H

Alexandria ALEX

Alex-ID: agm073030645 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
In12Co4H
Alex-ID
agm073030645
Elements
3
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
344.79
ų
Cell a
6.8965
Å
Cell b
6.8965
Å
Cell c
7.2495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In12Co4H
In
12.00 · 70.6%
Co
4.00 · 23.5%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-64.3094
eV
Raw total energy
-64.3094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7023
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C12_305_spg65

Decomposition

Co2H In Co

Computed at

2024-10-29 00:43:56

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: agm073030645).

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 agm073030645
data_agm073030645
_cell_length_a     6.89650
_cell_length_b     6.89650
_cell_length_c     7.24947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.35078
_cell_volume       344.79034
_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
  In1 In 0.84363 0.15637 0.25046 1.00000
  In2 In 0.15637 0.84363 0.74954 1.00000
  In3 In 0.15637 0.84363 0.25046 1.00000
  In4 In 0.84363 0.15637 0.74954 1.00000
  In5 In 0.65428 0.65428 0.24017 1.00000
  In6 In 0.34572 0.34572 0.75983 1.00000
  In7 In 0.34572 0.34572 0.24017 1.00000
  In8 In 0.65428 0.65428 0.75983 1.00000
  In9 In 0.00000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.00000 1.00000
  In11 In 0.00000 0.50000 0.50000 1.00000
  In12 In 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.64991 0.35009 0.00000 1.00000
  Co2 Co 0.35009 0.64991 0.00000 1.00000
  Co3 Co 0.15984 0.15984 0.50000 1.00000
  Co4 Co 0.84016 0.84016 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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