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CrFe(H2Rh)4

Alexandria ALEX

Alex-ID: agm007011709 · Space group: P1 (#1)

Basic Information

Formula
CrFe(H2Rh)4
Alex-ID
agm007011709
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.50
ų
Cell a
4.2683
Å
Cell b
5.7127
Å
Cell c
5.0353
Å
α angle
108.07
°
β angle
115.15
°
γ angle
89.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe(H2Rh)4
Cr
1.00 · 7.1%
Fe
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-73.6760
eV
Raw total energy
-73.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
7.6506
Total magnetisation
6.2108
μB

Additional Information

Prototype ID

ABC4D8_322_spg1

Decomposition

CrFeH2 FeH3Rh2 Cr2FeRh5 H8Rh3

Computed at

2024-03-05 22:20:31.242273

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: agm007011709).

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 agm007011709
data_agm007011709
_cell_length_a     4.26834
_cell_length_b     5.71266
_cell_length_c     5.03531
_cell_angle_alpha  108.06587
_cell_angle_beta   115.14830
_cell_angle_gamma  89.73472
_cell_volume       104.50209
_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 0.30911 0.39304 0.87885 1.00000
  Fe1 Fe 0.97753 0.19450 0.22029 1.00000
  H1 H 0.03020 0.65356 0.87119 1.00000
  H2 H 0.36381 0.21068 0.15887 1.00000
  H3 H 0.19285 0.00171 0.54173 1.00000
  H4 H 0.88113 0.28892 0.53594 1.00000
  H5 H 0.78362 0.36444 0.95357 1.00000
  H6 H 0.72107 0.92392 0.88185 1.00000
  H7 H 0.56960 0.73455 0.28075 1.00000
  H8 H 0.17507 0.53575 0.48109 1.00000
  Rh1 Rh 0.94892 0.70272 0.20434 1.00000
  Rh2 Rh 0.60085 0.53488 0.51830 1.00000
  Rh3 Rh 0.63119 0.05967 0.57364 1.00000
  Rh4 Rh 0.31505 0.90166 0.89960 1.00000
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