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TaCr3Tc4

Alexandria ALEX

Alex-ID: agm057982796 · Space group: P4/mmm (#123)

Basic Information

Formula
TaCr3Tc4
Alex-ID
agm057982796
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.27
ų
Cell a
3.0528
Å
Cell b
3.0528
Å
Cell c
12.0461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.1094
eV/atom
Formation energy
-0.0148
eV/atom
Corrected total energy
-82.3050
eV
Raw total energy
-82.3050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3949
Total magnetisation
1.7583
μB

Additional Information

Prototype ID

AB3C4_1473_spg10

Decomposition

Tc Cr TaTc

Computed at

2024-10-14 11:36:45.647744

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: agm057982796).

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 agm057982796
data_agm057982796
_cell_length_a     3.05284
_cell_length_b     3.05284
_cell_length_c     12.04608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.26754
_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 0.50000 0.50000 0.25981 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.74019 1.00000
  Tc1 Tc 0.00000 0.00000 0.86328 1.00000
  Tc2 Tc 0.00000 0.00000 0.13672 1.00000
  Tc3 Tc 0.00000 0.00000 0.38056 1.00000
  Tc4 Tc 0.00000 0.00000 0.61944 1.00000
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