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V2FeCu3(BPt)2

Alexandria ALEX

Alex-ID: agm010796860 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V2FeCu3(BPt)2
Alex-ID
agm010796860
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
240.45
ų
Cell a
3.2306
Å
Cell b
8.6065
Å
Cell c
8.6478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeCu3(BPt)2
V
4.00 · 20.0%
Fe
2.00 · 10.0%
Cu
6.00 · 30.0%
B
4.00 · 20.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4716
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-128.4181
eV
Raw total energy
-128.4180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
17.4350
Total magnetisation
11.2540
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

VFe3Pt4 Cu3Pt FeCuPt2 Fe2B VB

Computed at

2024-06-24 11:52:51.438337

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: agm010796860).

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 agm010796860
data_agm010796860
_cell_length_a     3.23064
_cell_length_b     8.60650
_cell_length_c     8.64780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.44775
_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 0.50000 0.82390 0.82981 1.00000
  V2 V 0.50000 0.17610 0.17019 1.00000
  V3 V 0.50000 0.32390 0.67019 1.00000
  V4 V 0.50000 0.67610 0.32981 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.21295 0.43485 1.00000
  Cu2 Cu 0.00000 0.78705 0.56515 1.00000
  Cu3 Cu 0.00000 0.28705 0.93485 1.00000
  Cu4 Cu 0.00000 0.71295 0.06515 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
  B1 B 0.50000 0.37275 0.38837 1.00000
  B2 B 0.50000 0.62725 0.61163 1.00000
  B3 B 0.50000 0.87275 0.11163 1.00000
  B4 B 0.50000 0.12725 0.88837 1.00000
  Pt1 Pt 0.00000 0.93042 0.28358 1.00000
  Pt2 Pt 0.00000 0.06958 0.71642 1.00000
  Pt3 Pt 0.00000 0.43042 0.21642 1.00000
  Pt4 Pt 0.00000 0.56958 0.78358 1.00000
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