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CrFeH2

Alexandria ALEX

Alex-ID: agm005665133 · Space group: Pbcm (#57)

Basic Information

Formula
CrFeH2
Alex-ID
agm005665133
Elements
3
Sites
16
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
103.53
ų
Cell a
4.2267
Å
Cell b
4.6069
Å
Cell c
5.3170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFeH2
Cr
4.00 · 25.0%
Fe
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-99.8521
eV
Raw total energy
-99.8521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.1063
Total magnetisation
3.8236
μB

Additional Information

Prototype ID

ABC2_8202_spg33

Decomposition

CrFeH2

Computed at

2023-07-09 21:18:48.220327

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: agm005665133).

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 agm005665133
data_agm005665133
_cell_length_a     4.22672
_cell_length_b     4.60693
_cell_length_c     5.31700
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99919
_cell_angle_gamma  90.00000
_cell_volume       103.53382
_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 0.75002 0.08468 0.62654 1.00000
  Cr2 Cr 0.25002 0.41532 0.62654 1.00000
  Cr3 Cr 0.24998 0.91532 0.37346 1.00000
  Cr4 Cr 0.74998 0.58468 0.37346 1.00000
  Fe1 Fe 0.25000 0.41662 0.12467 1.00000
  Fe2 Fe 0.25000 0.91662 0.87533 1.00000
  Fe3 Fe 0.75000 0.08338 0.12467 1.00000
  Fe4 Fe 0.75000 0.58338 0.87533 1.00000
  H1 H 0.49996 0.75000 0.11663 1.00000
  H2 H 0.99996 0.75000 0.11663 1.00000
  H3 H 0.00003 0.25005 0.37650 1.00000
  H4 H 0.00004 0.25000 0.88337 1.00000
  H5 H 0.99997 0.74995 0.62350 1.00000
  H6 H 0.49997 0.75005 0.62350 1.00000
  H7 H 0.50004 0.25000 0.88337 1.00000
  H8 H 0.50003 0.24995 0.37650 1.00000
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