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Fe5H3

Alexandria ALEX

Alex-ID: agm101064014 · Space group: P1 (#1)

Basic Information

Formula
Fe5H3
Alex-ID
agm101064014
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.75
ų
Cell a
4.0088
Å
Cell b
4.0959
Å
Cell c
9.8968
Å
α angle
88.69
°
β angle
91.34
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5H3
Fe
10.00 · 62.5%
H
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
0.1392
eV/atom
Corrected total energy
-101.8378
eV
Raw total energy
-101.8378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.4478
Total magnetisation
23.0953
μB

Additional Information

Prototype ID

A3B5_1880_spg1

Decomposition

FeH Fe

Computed at

2025-04-06 13:28:29

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: agm101064014).

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 agm101064014
data_agm101064014
_cell_length_a     4.00877
_cell_length_b     4.09589
_cell_length_c     9.89676
_cell_angle_alpha  88.69329
_cell_angle_beta   91.33791
_cell_angle_gamma  60.11920
_cell_volume       140.74829
_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 0.75624 0.37895 0.90203 1.00000
  Fe2 Fe 0.78485 0.30918 0.40324 1.00000
  Fe3 Fe 0.44308 0.02860 0.04419 1.00000
  Fe4 Fe 0.44558 0.98997 0.54555 1.00000
  Fe5 Fe 0.42490 0.03714 0.80266 1.00000
  Fe6 Fe 0.08295 0.71890 0.74243 1.00000
  Fe7 Fe 0.75275 0.36442 0.65195 1.00000
  Fe8 Fe 0.78681 0.31488 0.15269 1.00000
  Fe9 Fe 0.45344 0.97359 0.30467 1.00000
  Fe10 Fe 0.10890 0.63184 0.24111 1.00000
  H1 H 0.32844 0.74080 0.41682 1.00000
  H2 H 0.23172 0.41021 0.90753 1.00000
  H3 H 0.19646 0.35235 0.64513 1.00000
  H4 H 0.40580 0.75101 0.16248 1.00000
  H5 H 0.90076 0.01055 0.02528 1.00000
  H6 H 0.89733 0.98760 0.55224 1.00000
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