Ti9NiAs7
Alexandria ALEXAlex-ID: agm008299422 · Space group: P-6 (#174)
Basic Information
Formula
Ti9NiAs7
Alex-ID
agm008299422
Elements
3
Sites
51
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
826.93
ų
Cell a
16.5170
Å
Cell b
16.5170
Å
Cell c
3.5001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti9NiAs7
Ti
27.00 · 52.9%
Ni
3.00 · 5.9%
As
21.00 · 41.2%
Energy & Stability
Energy above hull
0.0260
eV/atom
Formation energy
-0.8723
eV/atom
Corrected total energy
-372.6411
eV
Raw total energy
-372.6411
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.8070
Total magnetisation
2.2898
μB
Additional Information
Prototype ID
AB7C9_2_spg174
Decomposition
Ti4As3 TiNiAs
Computed at
2025-04-02 00:08:12
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: agm008299422).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008299422
data_agm008299422
_cell_length_a 16.51701
_cell_length_b 16.51701
_cell_length_c 3.50008
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 826.93358
_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 0.86606 0.95340 0.00000 1.00000
Ti2 Ti 0.08735 0.13394 0.00000 1.00000
Ti3 Ti 0.30458 0.31878 0.00000 1.00000
Ti4 Ti 0.01420 0.69542 0.00000 1.00000
Ti5 Ti 0.82938 0.73726 0.00000 1.00000
Ti6 Ti 0.68122 0.98580 0.00000 1.00000
Ti7 Ti 0.02746 0.55498 0.50000 1.00000
Ti8 Ti 0.44502 0.47248 0.50000 1.00000
Ti9 Ti 0.52752 0.97254 0.50000 1.00000
Ti10 Ti 0.44911 0.79216 0.00000 1.00000
Ti11 Ti 0.34305 0.55089 0.00000 1.00000
Ti12 Ti 0.20784 0.65695 0.00000 1.00000
Ti13 Ti 0.64812 0.78169 0.00000 1.00000
Ti14 Ti 0.13357 0.35188 0.00000 1.00000
Ti15 Ti 0.21831 0.86643 0.00000 1.00000
Ti16 Ti 0.98127 0.34349 0.50000 1.00000
Ti17 Ti 0.90788 0.17062 0.00000 1.00000
Ti18 Ti 0.26274 0.09212 0.00000 1.00000
Ti19 Ti 0.40506 0.24607 0.50000 1.00000
Ti20 Ti 0.84101 0.59494 0.50000 1.00000
Ti21 Ti 0.75393 0.15899 0.50000 1.00000
Ti22 Ti 0.57929 0.20028 0.50000 1.00000
Ti23 Ti 0.62099 0.42071 0.50000 1.00000
Ti24 Ti 0.79972 0.37901 0.50000 1.00000
Ti25 Ti 0.36222 0.01873 0.50000 1.00000
Ti26 Ti 0.65651 0.63778 0.50000 1.00000
Ti27 Ti 0.04660 0.91265 0.00000 1.00000
Ni1 Ni 0.48720 0.67905 0.50000 1.00000
Ni2 Ni 0.19185 0.51280 0.50000 1.00000
Ni3 Ni 0.32095 0.80815 0.50000 1.00000
As1 As 0.33333 0.66667 0.50000 1.00000
As2 As 0.00000 0.00000 0.50000 1.00000
As3 As 0.66667 0.33333 0.00000 1.00000
As4 As 0.44345 0.15215 0.00000 1.00000
As5 As 0.70870 0.55655 0.00000 1.00000
As6 As 0.84785 0.29130 0.00000 1.00000
As7 As 0.61938 0.10571 0.00000 1.00000
As8 As 0.48633 0.38062 0.00000 1.00000
As9 As 0.89429 0.51367 0.00000 1.00000
As10 As 0.39642 0.92171 0.00000 1.00000
As11 As 0.52529 0.60358 0.00000 1.00000
As12 As 0.07829 0.47471 0.00000 1.00000
As13 As 0.81493 0.03839 0.50000 1.00000
As14 As 0.22346 0.18507 0.50000 1.00000
As15 As 0.96161 0.77654 0.50000 1.00000
As16 As 0.58649 0.85318 0.50000 1.00000
As17 As 0.26669 0.41351 0.50000 1.00000
As18 As 0.14682 0.73331 0.50000 1.00000
As19 As 0.77798 0.81894 0.50000 1.00000
As20 As 0.04096 0.22202 0.50000 1.00000
As21 As 0.18106 0.95904 0.50000 1.00000
