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V3Cr2Re

Alexandria ALEX

Alex-ID: agm014954941 · Space group: Cmmm (#65)

Basic Information

Formula
V3Cr2Re
Alex-ID
agm014954941
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.92
ų
Cell a
6.6177
Å
Cell b
6.6177
Å
Cell c
5.9378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cr2Re
V
6.00 · 50.0%
Cr
4.00 · 33.3%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-120.4785
eV
Raw total energy
-120.4785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
9.7124
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

VCr2 V2Re

Computed at

2024-11-09 06:48:02.825780

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: agm014954941).

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 agm014954941
data_agm014954941
_cell_length_a     6.61765
_cell_length_b     6.61765
_cell_length_c     5.93782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15764
_cell_volume       155.92189
_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
  V1 V 0.83514 0.16486 0.74290 1.00000
  V2 V 0.50000 0.50000 0.25465 1.00000
  V3 V 0.16486 0.83514 0.25710 1.00000
  V4 V 0.83514 0.16486 0.25710 1.00000
  V5 V 0.16486 0.83514 0.74290 1.00000
  V6 V 0.50000 0.50000 0.74535 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.33324 0.66676 0.50000 1.00000
  Cr4 Cr 0.66676 0.33324 0.50000 1.00000
  Re1 Re 0.33451 0.66549 0.00000 1.00000
  Re2 Re 0.66549 0.33451 0.00000 1.00000
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