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Ta4CrRe3

Alexandria ALEX

Alex-ID: agm005997100 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta4CrRe3
Alex-ID
agm005997100
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.74
ų
Cell a
3.1808
Å
Cell b
3.1808
Å
Cell c
12.7242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4CrRe3
Cr
1.00 · 12.5%
Re
3.00 · 37.5%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.3369
eV/atom
Corrected total energy
-97.0738
eV
Raw total energy
-97.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1859
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Ta5Re3 TaCr2 TaRe

Computed at

2023-09-23 05:33:54.943281

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: agm005997100).

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 agm005997100
data_agm005997100
_cell_length_a     3.18080
_cell_length_b     3.18080
_cell_length_c     12.72418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.73661
_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 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.24709 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.50000 0.50000 0.75291 1.00000
  Ta1 Ta 0.00000 0.00000 0.88001 1.00000
  Ta2 Ta 0.00000 0.00000 0.11999 1.00000
  Ta3 Ta 0.00000 0.00000 0.37304 1.00000
  Ta4 Ta 0.00000 0.00000 0.62696 1.00000
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