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Ti6As2C

Alexandria ALEX

Alex-ID: agm003484841 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ti6As2C
Alex-ID
agm003484841
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
319.31
ų
Cell a
5.4702
Å
Cell b
5.4702
Å
Cell c
10.6707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6As2C
Ti
12.00 · 66.7%
As
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3869
eV/atom
Formation energy
-0.4185
eV/atom
Corrected total energy
-139.3188
eV
Raw total energy
-139.3188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
15.5137
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

Ti3AsC Ti3As

Computed at

2022-02-23 17:03:29.069916

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: agm003484841).

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 agm003484841
data_agm003484841
_cell_length_a     5.47024
_cell_length_b     5.47024
_cell_length_c     10.67073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.30535
_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 0.31249 0.31249 0.36080 1.00000
  Ti2 Ti 0.68751 0.68751 0.36080 1.00000
  Ti3 Ti 0.18751 0.81249 0.86080 1.00000
  Ti4 Ti 0.81249 0.18751 0.86080 1.00000
  Ti5 Ti 0.18751 0.81249 0.13920 1.00000
  Ti6 Ti 0.81249 0.18751 0.13920 1.00000
  Ti7 Ti 0.31249 0.31249 0.63920 1.00000
  Ti8 Ti 0.68751 0.68751 0.63920 1.00000
  Ti9 Ti 0.27438 0.27438 0.00000 1.00000
  Ti10 Ti 0.72562 0.72562 0.00000 1.00000
  Ti11 Ti 0.22562 0.77438 0.50000 1.00000
  Ti12 Ti 0.77438 0.22562 0.50000 1.00000
  As1 As 0.00000 0.00000 0.32932 1.00000
  As2 As 0.50000 0.50000 0.82932 1.00000
  As3 As 0.50000 0.50000 0.17068 1.00000
  As4 As 0.00000 0.00000 0.67068 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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