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CrFeH6

Alexandria ALEX

Alex-ID: agm071241788 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CrFeH6
Alex-ID
agm071241788
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
292.78
ų
Cell a
6.6402
Å
Cell b
6.6402
Å
Cell c
6.6402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFeH6
Cr
4.00 · 12.5%
Fe
4.00 · 12.5%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
0.1489
eV/atom
Corrected total energy
-145.3339
eV
Raw total energy
-145.3339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8805
Total magnetisation
8.0062
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CrFeH2 H2

Computed at

2024-08-06 21:26:54.497821

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: agm071241788).

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 agm071241788
data_agm071241788
_cell_length_a     6.64016
_cell_length_b     6.64016
_cell_length_c     6.64016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.77559
_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 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.87500 0.37500 0.12500 1.00000
  Cr3 Cr 0.37500 0.12500 0.87500 1.00000
  Cr4 Cr 0.12500 0.87500 0.37500 1.00000
  Fe1 Fe 0.12500 0.12500 0.12500 1.00000
  Fe2 Fe 0.37500 0.87500 0.62500 1.00000
  Fe3 Fe 0.87500 0.62500 0.37500 1.00000
  Fe4 Fe 0.62500 0.37500 0.87500 1.00000
  H1 H 0.85501 0.86445 0.37201 1.00000
  H2 H 0.64499 0.13555 0.87201 1.00000
  H3 H 0.14499 0.36445 0.12799 1.00000
  H4 H 0.35501 0.63555 0.62799 1.00000
  H5 H 0.37201 0.85501 0.86445 1.00000
  H6 H 0.87201 0.64499 0.13555 1.00000
  H7 H 0.12799 0.14499 0.36445 1.00000
  H8 H 0.62799 0.35501 0.63555 1.00000
  H9 H 0.86445 0.37201 0.85501 1.00000
  H10 H 0.13555 0.87201 0.64499 1.00000
  H11 H 0.36445 0.12799 0.14499 1.00000
  H12 H 0.63555 0.62799 0.35501 1.00000
  H13 H 0.11445 0.60501 0.37799 1.00000
  H14 H 0.38555 0.39499 0.87799 1.00000
  H15 H 0.61445 0.89499 0.62201 1.00000
  H16 H 0.88555 0.10501 0.12201 1.00000
  H17 H 0.10501 0.12201 0.88555 1.00000
  H18 H 0.89499 0.62201 0.61445 1.00000
  H19 H 0.39499 0.87799 0.38555 1.00000
  H20 H 0.60501 0.37799 0.11445 1.00000
  H21 H 0.62201 0.61445 0.89499 1.00000
  H22 H 0.12201 0.88555 0.10501 1.00000
  H23 H 0.37799 0.11445 0.60501 1.00000
  H24 H 0.87799 0.38555 0.39499 1.00000
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