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Ti4Sb2As

Alexandria ALEX

Alex-ID: agm044854633 · Space group: I-42d (#122)

Basic Information

Formula
Ti4Sb2As
Alex-ID
agm044854633
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
260.43
ų
Cell a
6.9689
Å
Cell b
6.9689
Å
Cell c
6.9689
Å
α angle
110.16
°
β angle
110.16
°
γ angle
108.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Sb2As
Ti
8.00 · 57.1%
Sb
4.00 · 28.6%
As
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.6034
eV/atom
Corrected total energy
-97.3959
eV
Raw total energy
-97.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

TiSb Ti12As7 Ti5Sb3

Computed at

2024-11-13 21:51:23.514105

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: agm044854633).

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 agm044854633
data_agm044854633
_cell_length_a     6.96895
_cell_length_b     6.96895
_cell_length_c     6.96895
_cell_angle_alpha  110.15924
_cell_angle_beta   110.15924
_cell_angle_gamma  108.10377
_cell_volume       260.43231
_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 0.59316 0.70476 0.73539 1.00000
  Ti2 Ti 0.14223 0.40684 0.11160 1.00000
  Ti3 Ti 0.45476 0.84316 0.23539 1.00000
  Ti4 Ti 0.78063 0.54524 0.38840 1.00000
  Ti5 Ti 0.15684 0.39223 0.61160 1.00000
  Ti6 Ti 0.29524 0.03063 0.88840 1.00000
  Ti7 Ti 0.96937 0.85777 0.26461 1.00000
  Ti8 Ti 0.60777 0.21937 0.76461 1.00000
  Sb1 Sb 0.37500 0.23526 0.36026 1.00000
  Sb2 Sb 0.98526 0.62500 0.86026 1.00000
  Sb3 Sb 0.87500 0.01474 0.63974 1.00000
  Sb4 Sb 0.76474 0.12500 0.13974 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
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