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InCo5H7

Alexandria ALEX

Alex-ID: agm007349385 · Space group: P1 (#1)

Basic Information

Formula
InCo5H7
Alex-ID
agm007349385
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.37
ų
Cell a
4.7383
Å
Cell b
4.9194
Å
Cell c
5.0236
Å
α angle
75.83
°
β angle
84.41
°
γ angle
64.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCo5H7
In
1.00 · 7.7%
Co
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-59.7264
eV
Raw total energy
-59.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.1589
Total magnetisation
3.6744
μB

Additional Information

Prototype ID

AB5C7_350_spg1

Decomposition

CoH InH2

Computed at

2024-03-16 01:23:08.737779

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: agm007349385).

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 agm007349385
data_agm007349385
_cell_length_a     4.73833
_cell_length_b     4.91940
_cell_length_c     5.02360
_cell_angle_alpha  75.82974
_cell_angle_beta   84.41083
_cell_angle_gamma  64.37911
_cell_volume       102.36770
_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 0.02774 0.97686 0.23110 1.00000
  Co1 Co 0.52257 0.42137 0.50500 1.00000
  Co2 Co 0.52384 0.53119 0.98011 1.00000
  Co3 Co 0.55071 0.90988 0.50163 1.00000
  Co4 Co 0.50628 0.03976 0.96286 1.00000
  Co5 Co 0.04311 0.92718 0.73460 1.00000
  H1 H 0.77544 0.54347 0.54615 1.00000
  H2 H 0.73108 0.23758 0.80357 1.00000
  H3 H 0.76991 0.76346 0.81358 1.00000
  H4 H 0.25465 0.53987 0.78543 1.00000
  H5 H 0.26791 0.14418 0.67513 1.00000
  H6 H 0.42800 0.27119 0.23801 1.00000
  H7 H 0.59877 0.69401 0.22282 1.00000
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