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Ti8Fe2Sb4Pd

Alexandria ALEX

Alex-ID: agm020195259 · Space group: I-42m (#121)

Basic Information

Formula
Ti8Fe2Sb4Pd
Alex-ID
agm020195259
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
268.71
ų
Cell a
7.7378
Å
Cell b
7.7378
Å
Cell c
7.7378
Å
α angle
96.03
°
β angle
96.03
°
γ angle
142.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Fe2Sb4Pd
Ti
8.00 · 53.3%
Fe
2.00 · 13.3%
Sb
4.00 · 26.7%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.4880
eV/atom
Corrected total energy
-109.0876
eV
Raw total energy
-109.0876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6509
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Ti5Sb3 Ti10Sb5Pd Ti2FeSb2Pd TiFe

Computed at

2024-11-13 22:16:42.682453

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: agm020195259).

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 agm020195259
data_agm020195259
_cell_length_a     7.73776
_cell_length_b     7.73776
_cell_length_c     7.73776
_cell_angle_alpha  96.02670
_cell_angle_beta   96.02670
_cell_angle_gamma  142.18704
_cell_volume       268.70802
_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 0.95127 0.17694 0.61981 1.00000
  Ti2 Ti 0.55713 0.33145 0.38019 1.00000
  Ti3 Ti 0.04873 0.66855 0.22567 1.00000
  Ti4 Ti 0.44287 0.82306 0.77433 1.00000
  Ti5 Ti 0.82306 0.44287 0.77433 1.00000
  Ti6 Ti 0.66855 0.04873 0.22567 1.00000
  Ti7 Ti 0.33145 0.55713 0.38019 1.00000
  Ti8 Ti 0.17694 0.95127 0.61981 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.36864 0.06553 0.00000 1.00000
  Sb2 Sb 0.06553 0.36864 0.00000 1.00000
  Sb3 Sb 0.63136 0.63136 0.69689 1.00000
  Sb4 Sb 0.93447 0.93447 0.30311 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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