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CaTi2InTc

Alexandria ALEX

Alex-ID: agm001557553 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTi2InTc
Alex-ID
agm001557553
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.54
ų
Cell a
4.7342
Å
Cell b
5.5123
Å
Cell c
4.7342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi2InTc
Ca
1.00 · 20.0%
Ti
2.00 · 40.0%
Tc
1.00 · 20.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8666
eV/atom
Formation energy
0.4581
eV/atom
Corrected total energy
-28.6371
eV
Raw total energy
-28.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5774
Total magnetisation
0.7859
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ti3Tc2 Ti3Tc CaIn

Computed at

2016-11-29 00:31:11

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: agm001557553).

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 agm001557553
data_agm001557553
_cell_length_a     4.73417
_cell_length_b     5.51225
_cell_length_c     4.73417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.54243
_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
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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