Navigation

HEAS Data Platform · Materials Science Database

ZrTiAs

Alexandria ALEX

Alex-ID: agm003201645 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZrTiAs
Alex-ID
agm003201645
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.14
ų
Cell a
7.9181
Å
Cell b
7.9181
Å
Cell c
7.9181
Å
α angle
152.29
°
β angle
152.29
°
γ angle
39.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiAs
Zr
2.00 · 33.3%
Ti
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9857
eV/atom
Corrected total energy
-48.1177
eV
Raw total energy
-48.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
3.6569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ZrTiAs

Computed at

2021-12-03 05:41:05.330271

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: agm003201645).

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 agm003201645
data_agm003201645
_cell_length_a     7.91815
_cell_length_b     7.91815
_cell_length_c     7.91815
_cell_angle_alpha  152.29009
_cell_angle_beta   152.29009
_cell_angle_gamma  39.58982
_cell_volume       107.14277
_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
  Zr1 Zr 0.67889 0.67889 0.00000 1.00000
  Zr2 Zr 0.32111 0.32111 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  As1 As 0.12931 0.12931 0.00000 1.00000
  As2 As 0.87069 0.87069 0.00000 1.00000
Get direct link