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TaCr

Alexandria ALEX

Alex-ID: agm005492565 · Space group: Pnma (#62)

Basic Information

Formula
TaCr
Alex-ID
agm005492565
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
121.89
ų
Cell a
4.4327
Å
Cell b
5.0555
Å
Cell c
5.4394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr
Ta
4.00 · 50.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3636
eV/atom
Formation energy
0.2664
eV/atom
Corrected total energy
-83.7727
eV
Raw total energy
-83.7727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
9.7839
Total magnetisation
0.0170
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

TaCr2 Ta

Computed at

2023-03-18 19:39:48.012957

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: agm005492565).

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 agm005492565
data_agm005492565
_cell_length_a     4.43270
_cell_length_b     5.05551
_cell_length_c     5.43939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.89432
_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 0.25000 0.62662 0.13465 1.00000
  Ta2 Ta 0.75000 0.12662 0.36535 1.00000
  Ta3 Ta 0.25000 0.87338 0.63465 1.00000
  Ta4 Ta 0.75000 0.37338 0.86535 1.00000
  Cr1 Cr 0.25000 0.12804 0.09564 1.00000
  Cr2 Cr 0.75000 0.62804 0.40436 1.00000
  Cr3 Cr 0.25000 0.37196 0.59564 1.00000
  Cr4 Cr 0.75000 0.87196 0.90436 1.00000
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