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SrFe(H2Rh)2

Alexandria ALEX

Alex-ID: agm007127963 · Space group: P1 (#1)

Basic Information

Formula
SrFe(H2Rh)2
Alex-ID
agm007127963
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.99
ų
Cell a
3.9767
Å
Cell b
4.8372
Å
Cell c
5.6547
Å
α angle
105.06
°
β angle
89.65
°
γ angle
114.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe(H2Rh)2
Sr
1.00 · 12.5%
Fe
1.00 · 12.5%
H
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2546
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-39.3265
eV
Raw total energy
-39.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.3430
Total magnetisation
3.2268
μB

Additional Information

Prototype ID

ABC2D4_347_spg1

Decomposition

FeRh3 Sr3(H6Rh)2 Fe4Rh3

Computed at

2024-06-24 11:59:04.006802

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: agm007127963).

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 agm007127963
data_agm007127963
_cell_length_a     3.97668
_cell_length_b     4.83723
_cell_length_c     5.65475
_cell_angle_alpha  105.05538
_cell_angle_beta   89.64667
_cell_angle_gamma  114.44446
_cell_volume       94.98881
_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
  Sr1 Sr 0.54756 0.52485 0.48125 1.00000
  Fe1 Fe 0.75340 0.94987 0.04691 1.00000
  H1 H 0.55933 0.51539 0.97107 1.00000
  H2 H 0.34955 0.88797 0.23518 1.00000
  H3 H 0.83573 0.13884 0.78415 1.00000
  H4 H 0.95524 0.33552 0.23089 1.00000
  Rh1 Rh 0.06073 0.55850 0.01795 1.00000
  Rh2 Rh 0.32550 0.08907 0.84555 1.00000
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