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Ti7CI12

Alexandria ALEX

Alex-ID: agm005802831 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti7CI12
Alex-ID
agm005802831
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
696.96
ų
Cell a
9.6063
Å
Cell b
9.6063
Å
Cell c
9.6063
Å
α angle
108.88
°
β angle
108.88
°
γ angle
108.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7CI12
Ti
7.00 · 35.0%
C
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7274
eV/atom
Corrected total energy
-97.6382
eV
Raw total energy
-97.6382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2955
Total magnetisation
3.9593
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ti7CI12

Computed at

2023-07-15 15:40:32.205548

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: agm005802831).

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 agm005802831
data_agm005802831
_cell_length_a     9.60630
_cell_length_b     9.60630
_cell_length_c     9.60631
_cell_angle_alpha  108.87973
_cell_angle_beta   108.87971
_cell_angle_gamma  108.87973
_cell_volume       696.95669
_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 0.97380 0.76025 0.92304 1.00000
  Ti2 Ti 0.23975 0.07696 0.02620 1.00000
  Ti3 Ti 0.07696 0.02620 0.23975 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.92304 0.97380 0.76025 1.00000
  Ti6 Ti 0.76025 0.92304 0.97380 1.00000
  Ti7 Ti 0.02620 0.23975 0.07696 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93372 0.27710 0.78941 1.00000
  I2 I 0.72290 0.21059 0.06628 1.00000
  I3 I 0.43064 0.15576 0.36563 1.00000
  I4 I 0.84424 0.63437 0.56936 1.00000
  I5 I 0.21059 0.06628 0.72290 1.00000
  I6 I 0.63437 0.56936 0.84424 1.00000
  I7 I 0.36563 0.43064 0.15576 1.00000
  I8 I 0.78941 0.93372 0.27710 1.00000
  I9 I 0.15576 0.36563 0.43064 1.00000
  I10 I 0.56936 0.84424 0.63437 1.00000
  I11 I 0.27710 0.78941 0.93372 1.00000
  I12 I 0.06628 0.72290 0.21059 1.00000
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