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In2Tc2Mo

Alexandria ALEX

Alex-ID: agm005409232 · Space group: I4/mmm (#139)

Basic Information

Formula
In2Tc2Mo
Alex-ID
agm005409232
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.95
ų
Cell a
8.3850
Å
Cell b
8.3850
Å
Cell c
8.3850
Å
α angle
155.93
°
β angle
155.93
°
γ angle
34.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Tc2Mo
In
2.00 · 40.0%
Tc
2.00 · 40.0%
Mo
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7881
eV/atom
Formation energy
0.7881
eV/atom
Corrected total energy
-33.1620
eV
Raw total energy
-33.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.6015
Total magnetisation
2.6695
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

In Tc Mo

Computed at

2023-03-17 18:29:57.671679

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: agm005409232).

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 agm005409232
data_agm005409232
_cell_length_a     8.38504
_cell_length_b     8.38504
_cell_length_c     8.38504
_cell_angle_alpha  155.93224
_cell_angle_beta   155.93224
_cell_angle_gamma  34.29702
_cell_volume       97.94833
_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
  In1 In 0.60274 0.60274 0.00000 1.00000
  In2 In 0.39726 0.39726 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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