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TiAl3(FeH3)4

Alexandria ALEX

Alex-ID: agm006718697 · Space group: P1 (#1)

Basic Information

Formula
TiAl3(FeH3)4
Alex-ID
agm006718697
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.23
ų
Cell a
4.3276
Å
Cell b
5.1099
Å
Cell c
7.0862
Å
α angle
92.36
°
β angle
107.47
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl3(FeH3)4
Ti
1.00 · 5.0%
Al
3.00 · 15.0%
Fe
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-94.4999
eV
Raw total energy
-94.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
3.9121
Total magnetisation
3.2805
μB

Additional Information

Prototype ID

AB3C4D12_281_spg1

Decomposition

AlFeH3 TiH2 FeH

Computed at

2024-02-23 07:36:58

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: agm006718697).

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 agm006718697
data_agm006718697
_cell_length_a     4.32756
_cell_length_b     5.10987
_cell_length_c     7.08625
_cell_angle_alpha  92.35525
_cell_angle_beta   107.47355
_cell_angle_gamma  91.39704
_cell_volume       149.23224
_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 0.18687 0.19850 0.10524 1.00000
  Al1 Al 0.91954 0.25249 0.66246 1.00000
  Al2 Al 0.60178 0.63125 0.01938 1.00000
  Al3 Al 0.37809 0.91310 0.52475 1.00000
  Fe1 Fe 0.50704 0.18192 0.84151 1.00000
  Fe2 Fe 0.77662 0.61179 0.40889 1.00000
  Fe3 Fe 0.17704 0.71546 0.18286 1.00000
  Fe4 Fe 0.33374 0.41235 0.49677 1.00000
  H1 H 0.54174 0.46501 0.76033 1.00000
  H2 H 0.81881 0.91502 0.52704 1.00000
  H3 H 0.64972 0.20286 0.07439 1.00000
  H4 H 0.14909 0.54182 0.99109 1.00000
  H5 H 0.98442 0.84915 0.99830 1.00000
  H6 H 0.11470 0.61015 0.60145 1.00000
  H7 H 0.18904 0.04085 0.84931 1.00000
  H8 H 0.02922 0.45434 0.28094 1.00000
  H9 H 0.02817 0.93765 0.28569 1.00000
  H10 H 0.56432 0.87674 0.81085 1.00000
  H11 H 0.55738 0.29949 0.36333 1.00000
  H12 H 0.49269 0.89006 0.21541 1.00000
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