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Ta2V3Cr

Alexandria ALEX

Alex-ID: agm034300412 · Space group: Amm2 (#38)

Basic Information

Formula
Ta2V3Cr
Alex-ID
agm034300412
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
178.06
ų
Cell a
5.0374
Å
Cell b
5.0374
Å
Cell c
8.1194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2V3Cr
Ta
4.00 · 33.3%
V
6.00 · 50.0%
Cr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-123.0685
eV
Raw total energy
-123.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
7.7187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Ta2V3Cr

Computed at

2024-12-06 10:16:53

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: agm034300412).

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 agm034300412
data_agm034300412
_cell_length_a     5.03742
_cell_length_b     5.03742
_cell_length_c     8.11943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.20807
_cell_volume       178.05639
_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 0.66707 0.33293 0.68526 1.00000
  Ta2 Ta 0.33404 0.66596 0.80801 1.00000
  Ta3 Ta 0.33404 0.66596 0.19199 1.00000
  Ta4 Ta 0.66707 0.33293 0.31474 1.00000
  V1 V 0.17147 0.82853 0.50000 1.00000
  V2 V 0.33706 0.16841 0.00000 1.00000
  V3 V 0.83159 0.66294 0.00000 1.00000
  V4 V 0.83093 0.16907 0.00000 1.00000
  V5 V 0.99831 0.00169 0.25459 1.00000
  V6 V 0.99831 0.00169 0.74541 1.00000
  Cr1 Cr 0.66127 0.82885 0.50000 1.00000
  Cr2 Cr 0.17115 0.33873 0.50000 1.00000
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