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CrInFeH6

Alexandria ALEX

Alex-ID: agm007665121 · Space group: P1 (#1)

Basic Information

Formula
CrInFeH6
Alex-ID
agm007665121
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.93
ų
Cell a
4.4906
Å
Cell b
4.8025
Å
Cell c
5.1247
Å
α angle
72.01
°
β angle
61.77
°
γ angle
62.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrInFeH6
Cr
1.00 · 11.1%
In
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.0603
eV/atom
Corrected total energy
-39.7511
eV
Raw total energy
-39.7511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
0.9738
Total magnetisation
5.0115
μB

Additional Information

Prototype ID

ABCD6_173_spg1

Decomposition

InH10 InH2 CrFeH2

Computed at

2025-05-27 01:20:58

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: agm007665121).

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 agm007665121
data_agm007665121
_cell_length_a     4.49061
_cell_length_b     4.80246
_cell_length_c     5.12466
_cell_angle_alpha  72.00544
_cell_angle_beta   61.77135
_cell_angle_gamma  62.70740
_cell_volume       85.93402
_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
  Cr1 Cr 0.31819 0.34360 0.51624 1.00000
  In1 In 0.08419 0.85371 0.99047 1.00000
  Fe1 Fe 0.64375 0.71443 0.50039 1.00000
  H1 H 0.54048 0.63022 0.28098 1.00000
  H2 H 0.84749 0.59876 0.72580 1.00000
  H3 H 0.31910 0.00522 0.42617 1.00000
  H4 H 0.50771 0.43235 0.71674 1.00000
  H5 H 0.73754 0.99857 0.49713 1.00000
  H6 H 0.00162 0.42333 0.34600 1.00000
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