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InTcAs

Alexandria ALEX

Alex-ID: agm005662809 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
InTcAs
Alex-ID
agm005662809
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.41
ų
Cell a
3.1180
Å
Cell b
4.6822
Å
Cell c
9.1757
Å
α angle
78.40
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTcAs
In
2.00 · 33.3%
Tc
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1984
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-35.3229
eV
Raw total energy
-35.3229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0847
eV
DOS at Fermi level
2.6737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9258_spg12

Decomposition

Tc2As3 In Tc

Computed at

2023-06-16 21:36:52.523677

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: agm005662809).

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 agm005662809
data_agm005662809
_cell_length_a     3.11804
_cell_length_b     4.68217
_cell_length_c     9.17567
_cell_angle_alpha  78.39909
_cell_angle_beta   89.99999
_cell_angle_gamma  109.44914
_cell_volume       123.40772
_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 0.40180 0.80359 0.39041 1.00000
  In2 In 0.59820 0.19641 0.60959 1.00000
  Tc1 Tc 0.10191 0.20382 0.86871 1.00000
  Tc2 Tc 0.89809 0.79618 0.13129 1.00000
  As1 As 0.18160 0.36321 0.12891 1.00000
  As2 As 0.81840 0.63679 0.87109 1.00000
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