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Ti7(FeH)2

Alexandria ALEX

Alex-ID: agm007256335 · Space group: P-1 (#2)

Basic Information

Formula
Ti7(FeH)2
Alex-ID
agm007256335
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.04
ų
Cell a
4.6040
Å
Cell b
5.7830
Å
Cell c
6.1296
Å
α angle
108.49
°
β angle
111.01
°
γ angle
87.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7(FeH)2
Ti
7.00 · 63.6%
Fe
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.1886
eV/atom
Corrected total energy
-80.7438
eV
Raw total energy
-80.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
11.9029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_230_spg44

Decomposition

TiFe Ti TiH2

Computed at

2025-05-26 20:33:46

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: agm007256335).

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 agm007256335
data_agm007256335
_cell_length_a     4.60401
_cell_length_b     5.78298
_cell_length_c     6.12958
_cell_angle_alpha  108.48608
_cell_angle_beta   111.00872
_cell_angle_gamma  87.46618
_cell_volume       144.04434
_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 0.13447 0.63351 0.27812 1.00000
  Ti2 Ti 0.36282 0.05583 0.68671 1.00000
  Ti3 Ti 0.86553 0.36649 0.72188 1.00000
  Ti4 Ti 0.63718 0.94417 0.31329 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.41389 0.63167 0.80262 1.00000
  Ti7 Ti 0.58611 0.36833 0.19738 1.00000
  Fe1 Fe 0.17016 0.28436 0.42370 1.00000
  Fe2 Fe 0.82984 0.71564 0.57630 1.00000
  H1 H 0.80115 0.76297 0.07094 1.00000
  H2 H 0.19885 0.23703 0.92906 1.00000
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