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Ti2(FeH3)3

Alexandria ALEX

Alex-ID: agm006190875 · Space group: P-1 (#2)

Basic Information

Formula
Ti2(FeH3)3
Alex-ID
agm006190875
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.20
ų
Cell a
4.2820
Å
Cell b
4.5021
Å
Cell c
5.3355
Å
α angle
102.63
°
β angle
90.35
°
γ angle
113.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(FeH3)3
Ti
2.00 · 14.3%
Fe
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-0.0916
eV/atom
Corrected total energy
-71.6181
eV
Raw total energy
-71.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
5.9154
Total magnetisation
0.7267
μB

Additional Information

Prototype ID

A2B3C9_328_spg1

Decomposition

TiFeH6 FeH TiH2

Computed at

2024-02-02 12:52:48

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: agm006190875).

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 agm006190875
data_agm006190875
_cell_length_a     4.28200
_cell_length_b     4.50206
_cell_length_c     5.33552
_cell_angle_alpha  102.62627
_cell_angle_beta   90.34576
_cell_angle_gamma  113.96008
_cell_volume       91.20091
_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 0.28397 0.58290 0.73240 1.00000
  Ti2 Ti 0.71603 0.41710 0.26760 1.00000
  Fe1 Fe 0.40458 0.77538 0.26367 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.59542 0.22462 0.73633 1.00000
  H1 H 0.83782 0.91396 0.26886 1.00000
  H2 H 0.87762 0.27887 0.54230 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.12238 0.72113 0.45770 1.00000
  H5 H 0.62359 0.79134 0.52132 1.00000
  H6 H 0.37641 0.20866 0.47868 1.00000
  H7 H 0.16218 0.08604 0.73114 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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