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FeAg(H4Rh)2

Alexandria ALEX

Alex-ID: agm007178767 · Space group: P2/m (#10)

Basic Information

Formula
FeAg(H4Rh)2
Alex-ID
agm007178767
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
115.08
ų
Cell a
4.5175
Å
Cell b
4.9875
Å
Cell c
5.5096
Å
α angle
89.93
°
β angle
89.93
°
γ angle
67.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAg(H4Rh)2
Fe
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-51.5649
eV
Raw total energy
-51.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
4.0429
Total magnetisation
3.3228
μB

Additional Information

Prototype ID

ABC2D8_826_spg2

Decomposition

FeH H2 Ag H8Rh3

Computed at

2024-03-05 21:52:34.983611

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: agm007178767).

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 agm007178767
data_agm007178767
_cell_length_a     4.51753
_cell_length_b     4.98749
_cell_length_c     5.50958
_cell_angle_alpha  89.92791
_cell_angle_beta   89.93383
_cell_angle_gamma  67.97670
_cell_volume       115.07900
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  H1 H 0.27650 0.19312 0.50021 1.00000
  H2 H 0.27469 0.21948 0.99985 1.00000
  H3 H 0.72350 0.80688 0.49979 1.00000
  H4 H 0.75429 0.18534 0.75054 1.00000
  H5 H 0.24571 0.81466 0.24946 1.00000
  H6 H 0.75153 0.18799 0.24726 1.00000
  H7 H 0.24847 0.81201 0.75274 1.00000
  H8 H 0.72531 0.78052 0.00015 1.00000
  Rh1 Rh 0.50032 0.99978 0.75485 1.00000
  Rh2 Rh 0.49968 0.00022 0.24515 1.00000
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