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TaCr3Tc4

Alexandria ALEX

Alex-ID: agm047016591 · Space group: I4/mmm (#139)

Basic Information

Formula
TaCr3Tc4
Alex-ID
agm047016591
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.86
ų
Cell a
6.8110
Å
Cell b
6.8110
Å
Cell c
6.8110
Å
α angle
143.17
°
β angle
143.17
°
γ angle
53.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr3Tc4
Ta
1.00 · 12.5%
Cr
3.00 · 37.5%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-82.2183
eV
Raw total energy
-82.2183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1887
Total magnetisation
2.6532
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tc Cr TaTc

Computed at

2024-10-15 09:44:56.608357

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: agm047016591).

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 agm047016591
data_agm047016591
_cell_length_a     6.81101
_cell_length_b     6.81101
_cell_length_c     6.81101
_cell_angle_alpha  143.16563
_cell_angle_beta   143.16563
_cell_angle_gamma  53.07681
_cell_volume       112.85804
_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
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75434 0.75434 0.00000 1.00000
  Cr3 Cr 0.24566 0.24566 0.00000 1.00000
  Tc1 Tc 0.36996 0.86996 0.50000 1.00000
  Tc2 Tc 0.63004 0.13004 0.50000 1.00000
  Tc3 Tc 0.13004 0.63004 0.50000 1.00000
  Tc4 Tc 0.86996 0.36996 0.50000 1.00000
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