Navigation

HEAS Data Platform · Materials Science Database

V14FeRe

Alexandria ALEX

Alex-ID: agm005815212 · Space group: Cmmm (#65)

Basic Information

Formula
V14FeRe
Alex-ID
agm005815212
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.02
ų
Cell a
5.1727
Å
Cell b
5.1727
Å
Cell c
8.4161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V14FeRe
V
14.00 · 87.5%
Fe
1.00 · 6.3%
Re
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.1030
eV/atom
Corrected total energy
-150.2194
eV
Raw total energy
-150.2194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

V7Fe V4Re V

Computed at

2023-07-19 05:14:57.361075

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: agm005815212).

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 agm005815212
data_agm005815212
_cell_length_a     5.17274
_cell_length_b     5.17274
_cell_length_c     8.41606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.69122
_cell_volume       212.02149
_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 0.12503 0.87497 0.00000 1.00000
  V2 V 0.62503 0.37497 0.00000 1.00000
  V3 V 0.12498 0.37502 0.50000 1.00000
  V4 V 0.12503 0.37497 0.00000 1.00000
  V5 V 0.62498 0.87502 0.50000 1.00000
  V6 V 0.62503 0.87497 0.00000 1.00000
  V7 V 0.37215 0.12216 0.74636 1.00000
  V8 V 0.37215 0.12216 0.25364 1.00000
  V9 V 0.87784 0.62785 0.74636 1.00000
  V10 V 0.87784 0.62785 0.25364 1.00000
  V11 V 0.37463 0.62537 0.75240 1.00000
  V12 V 0.37463 0.62537 0.24760 1.00000
  V13 V 0.87537 0.12463 0.75239 1.00000
  V14 V 0.87537 0.12463 0.24761 1.00000
  Fe1 Fe 0.12497 0.87503 0.50000 1.00000
  Re1 Re 0.62499 0.37501 0.50000 1.00000
Get direct link