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TiSnAs

Alexandria ALEX

Alex-ID: agm002190871 · Space group: Fddd (#70)

Basic Information

Formula
TiSnAs
Alex-ID
agm002190871
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
237.41
ų
Cell a
5.1073
Å
Cell b
5.4926
Å
Cell c
9.8973
Å
α angle
83.08
°
β angle
74.98
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSnAs
As
4.00 · 33.3%
Sn
4.00 · 33.3%
Ti
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2758
eV/atom
Formation energy
-0.3404
eV/atom
Corrected total energy
-70.2739
eV
Raw total energy
-70.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
9.0549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_239_spg70

Decomposition

Sn TiAs

Computed at

2018-06-18 14:31:36

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: agm002190871).

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 agm002190871
data_agm002190871
_cell_length_a     5.10728
_cell_length_b     5.49260
_cell_length_c     9.89729
_cell_angle_alpha  83.07865
_cell_angle_beta   74.97762
_cell_angle_gamma  62.29467
_cell_volume       237.40910
_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
  As1 As 0.79935 0.75062 0.89992 1.00000
  As2 As 0.95003 0.75062 0.60008 1.00000
  As3 As 0.20065 0.24938 0.10008 1.00000
  As4 As 0.04997 0.24938 0.39992 1.00000
  Sn1 Sn 0.53983 0.42034 0.75000 1.00000
  Sn2 Sn 0.21083 0.07834 0.75000 1.00000
  Sn3 Sn 0.46017 0.57966 0.25000 1.00000
  Sn4 Sn 0.78917 0.92166 0.25000 1.00000
  Ti1 Ti 0.24987 0.74992 0.99987 1.00000
  Ti2 Ti 0.50021 0.74992 0.50013 1.00000
  Ti3 Ti 0.75013 0.25008 0.00013 1.00000
  Ti4 Ti 0.49979 0.25008 0.49987 1.00000
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