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Cr3Fe2H

Alexandria ALEX

Alex-ID: agm006869859 · Space group: P-1 (#2)

Basic Information

Formula
Cr3Fe2H
Alex-ID
agm006869859
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.04
ų
Cell a
2.4613
Å
Cell b
6.4246
Å
Cell c
7.9203
Å
α angle
107.96
°
β angle
90.30
°
γ angle
92.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Fe2H
Cr
6.00 · 50.0%
Fe
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
0.0803
eV/atom
Corrected total energy
-97.1069
eV
Raw total energy
-97.1069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2508
Total magnetisation
8.1815
μB

Additional Information

Prototype ID

AB2C3_6399_spg11

Decomposition

CrFe11 Cr CrH

Computed at

2025-05-27 12:21:50

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: agm006869859).

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 agm006869859
data_agm006869859
_cell_length_a     2.46125
_cell_length_b     6.42461
_cell_length_c     7.92027
_cell_angle_alpha  107.95695
_cell_angle_beta   90.30250
_cell_angle_gamma  92.15786
_cell_volume       119.03624
_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 0.84982 0.18103 0.05051 1.00000
  Cr2 Cr 0.15018 0.81897 0.94949 1.00000
  Cr3 Cr 0.79349 0.63156 0.15835 1.00000
  Cr4 Cr 0.20651 0.36844 0.84165 1.00000
  Cr5 Cr 0.10166 0.80091 0.45420 1.00000
  Cr6 Cr 0.89834 0.19909 0.54580 1.00000
  Fe1 Fe 0.50980 0.99520 0.74306 1.00000
  Fe2 Fe 0.49020 0.00480 0.25694 1.00000
  Fe3 Fe 0.30769 0.40410 0.34976 1.00000
  Fe4 Fe 0.69231 0.59590 0.65024 1.00000
  H1 H 0.69710 0.59091 0.90291 1.00000
  H2 H 0.30290 0.40909 0.09709 1.00000
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