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HEAS Data Platform · Materials Science Database

Ti3Ni3As4

Alexandria ALEX

Alex-ID: agm005679885 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ti3Ni3As4
Alex-ID
agm005679885
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
298.95
ų
Cell a
7.2958
Å
Cell b
7.2958
Å
Cell c
7.2958
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ni3As4
Ti
6.00 · 30.0%
Ni
6.00 · 30.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.6216
eV/atom
Corrected total energy
-131.7015
eV
Raw total energy
-131.7014
eV

Electronic Structure

Indirect band gap
0.5932
eV
Direct band gap
0.7659
eV
DOS at Fermi level
-0.1806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TiNiAs NiAs2 TiAs

Computed at

2023-06-29 09:10:29.509493

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: agm005679885).

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 agm005679885
data_agm005679885
_cell_length_a     7.29579
_cell_length_b     7.29579
_cell_length_c     7.29579
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       298.94786
_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 0.62500 0.75000 0.87500 1.00000
  Ti2 Ti 0.87500 0.25000 0.62500 1.00000
  Ti3 Ti 0.12500 0.37500 0.25000 1.00000
  Ti4 Ti 0.37500 0.12500 0.75000 1.00000
  Ti5 Ti 0.25000 0.87500 0.12500 1.00000
  Ti6 Ti 0.75000 0.62500 0.37500 1.00000
  Ni1 Ni 0.12500 0.75000 0.37500 1.00000
  Ni2 Ni 0.37500 0.25000 0.12500 1.00000
  Ni3 Ni 0.62500 0.87500 0.25000 1.00000
  Ni4 Ni 0.87500 0.62500 0.75000 1.00000
  Ni5 Ni 0.25000 0.37500 0.62500 1.00000
  Ni6 Ni 0.75000 0.12500 0.87500 1.00000
  As1 As 0.00000 0.00000 0.33444 1.00000
  As2 As 0.50000 0.33444 0.50000 1.00000
  As3 As 0.66556 0.16556 0.16556 1.00000
  As4 As 0.00000 0.00000 0.83444 1.00000
  As5 As 0.83444 0.50000 0.00000 1.00000
  As6 As 0.50000 0.83444 0.50000 1.00000
  As7 As 0.33444 0.50000 0.00000 1.00000
  As8 As 0.16556 0.66556 0.66556 1.00000
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