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SrFe2H8Rh

Alexandria ALEX

Alex-ID: agm007268744 · Space group: P-3 (#147)

Basic Information

Formula
SrFe2H8Rh
Alex-ID
agm007268744
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
109.18
ų
Cell a
4.6196
Å
Cell b
4.6252
Å
Cell c
7.4927
Å
α angle
72.01
°
β angle
128.03
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2H8Rh
Sr
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-54.3018
eV
Raw total energy
-54.3018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
3.6627
Total magnetisation
4.0532
μB

Additional Information

Prototype ID

ABC2D8_25_spg164

Decomposition

Sr3(H6Rh)2 FeH H2 H8Rh3

Computed at

2024-03-16 03:26:43.116270

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: agm007268744).

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 agm007268744
data_agm007268744
_cell_length_a     4.61956
_cell_length_b     4.62525
_cell_length_c     7.49266
_cell_angle_alpha  72.00585
_cell_angle_beta   128.02743
_cell_angle_gamma  120.03254
_cell_volume       109.17659
_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 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.26692 0.66588 0.93441 1.00000
  Fe2 Fe 0.73308 0.33412 0.06559 1.00000
  H1 H 0.46051 0.36951 0.13537 1.00000
  H2 H 0.18038 0.67481 0.13570 1.00000
  H3 H 0.76603 0.95617 0.13530 1.00000
  H4 H 0.53949 0.63049 0.86463 1.00000
  H5 H 0.81962 0.32519 0.86430 1.00000
  H6 H 0.23397 0.04383 0.86470 1.00000
  H7 H 0.98232 0.66641 0.64885 1.00000
  H8 H 0.01768 0.33359 0.35115 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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