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Ti4Fe12H

Alexandria ALEX

Alex-ID: agm006512148 · Space group: Im-3m (#229)

Basic Information

Formula
Ti4Fe12H
Alex-ID
agm006512148
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
201.54
ų
Cell a
6.3972
Å
Cell b
6.3972
Å
Cell c
6.3972
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Fe12H
Ti
4.00 · 23.5%
Fe
12.00 · 70.6%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-138.1076
eV
Raw total energy
-138.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6761
Total magnetisation
22.0573
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

TiFe2 Fe TiH2

Computed at

2024-07-10 01:52:23.827005

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: agm006512148).

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 agm006512148
data_agm006512148
_cell_length_a     6.39724
_cell_length_b     6.39724
_cell_length_c     6.39724
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       201.53746
_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 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.25405 0.00000 0.25405 1.00000
  Fe2 Fe 0.74595 0.00000 0.74595 1.00000
  Fe3 Fe 0.00000 0.74595 0.74595 1.00000
  Fe4 Fe 0.00000 0.25405 0.25405 1.00000
  Fe5 Fe 0.25405 0.25405 0.00000 1.00000
  Fe6 Fe 0.74595 0.74595 0.00000 1.00000
  Fe7 Fe 0.75000 0.50000 0.25000 1.00000
  Fe8 Fe 0.25000 0.50000 0.75000 1.00000
  Fe9 Fe 0.50000 0.75000 0.25000 1.00000
  Fe10 Fe 0.50000 0.25000 0.75000 1.00000
  Fe11 Fe 0.25000 0.75000 0.50000 1.00000
  Fe12 Fe 0.75000 0.25000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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