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Ti5FeH4

Alexandria ALEX

Alex-ID: agm006509244 · Space group: C2/m (#12)

Basic Information

Formula
Ti5FeH4
Alex-ID
agm006509244
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.39
ų
Cell a
5.6663
Å
Cell b
5.6663
Å
Cell c
6.5108
Å
α angle
73.95
°
β angle
73.95
°
γ angle
31.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5FeH4
Ti
5.00 · 50.0%
Fe
1.00 · 10.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.2986
eV/atom
Corrected total energy
-63.8823
eV
Raw total energy
-63.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.7447
Total magnetisation
1.0157
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

TiFe Ti TiH2

Computed at

2024-06-24 12:02:32.383702

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: agm006509244).

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 agm006509244
data_agm006509244
_cell_length_a     5.66631
_cell_length_b     5.66631
_cell_length_c     6.51080
_cell_angle_alpha  73.95238
_cell_angle_beta   73.95238
_cell_angle_gamma  31.42058
_cell_volume       104.38741
_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
  Ti1 Ti 0.82586 0.82586 0.82218 1.00000
  Ti2 Ti 0.85084 0.85084 0.35312 1.00000
  Ti3 Ti 0.14916 0.14916 0.64688 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Ti5 Ti 0.17414 0.17414 0.17782 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.33450 0.33450 0.59257 1.00000
  H2 H 0.98979 0.98979 0.84492 1.00000
  H3 H 0.66550 0.66550 0.40743 1.00000
  H4 H 0.01021 0.01021 0.15508 1.00000
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