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Cr5InTc4

Alexandria ALEX

Alex-ID: agm057237466 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr5InTc4
Alex-ID
agm057237466
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
139.04
ų
Cell a
3.0073
Å
Cell b
3.0073
Å
Cell c
15.3745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5InTc4
Cr
5.00 · 50.0%
In
1.00 · 10.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
0.1313
eV/atom
Corrected total energy
-91.0376
eV
Raw total energy
-91.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.4370
Total magnetisation
2.0113
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Cr In Tc

Computed at

2024-10-21 16:01:11.469099

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: agm057237466).

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 agm057237466
data_agm057237466
_cell_length_a     3.00726
_cell_length_b     3.00726
_cell_length_c     15.37445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.04050
_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
  Cr1 Cr 0.50000 0.50000 0.12461 1.00000
  Cr2 Cr 0.50000 0.50000 0.31151 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.50000 0.68849 1.00000
  Cr5 Cr 0.50000 0.50000 0.87539 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.20723 1.00000
  Tc2 Tc 0.00000 0.00000 0.40183 1.00000
  Tc3 Tc 0.00000 0.00000 0.59817 1.00000
  Tc4 Tc 0.00000 0.00000 0.79277 1.00000
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