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V2FeNi2B2Rh3

Alexandria ALEX

Alex-ID: agm010715147 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V2FeNi2B2Rh3
Alex-ID
agm010715147
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
234.35
ų
Cell a
2.7729
Å
Cell b
9.6755
Å
Cell c
8.7349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeNi2B2Rh3
V
4.00 · 20.0%
Fe
2.00 · 10.0%
Ni
4.00 · 20.0%
B
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.2519
eV/atom
Corrected total energy
-152.3909
eV
Raw total energy
-152.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.4398
Total magnetisation
4.3949
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

VRh3 FeNi3 Fe2B Ni3B VB

Computed at

2024-06-28 21:23:05.240414

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: agm010715147).

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 agm010715147
data_agm010715147
_cell_length_a     2.77286
_cell_length_b     9.67546
_cell_length_c     8.73492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.34644
_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 0.35254 0.78211 1.00000
  V2 V 0.50000 0.64746 0.21789 1.00000
  V3 V 0.50000 0.85254 0.71789 1.00000
  V4 V 0.50000 0.14746 0.28211 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.40227 0.28017 1.00000
  Ni2 Ni 0.00000 0.59773 0.71983 1.00000
  Ni3 Ni 0.00000 0.90227 0.21983 1.00000
  Ni4 Ni 0.00000 0.09773 0.78017 1.00000
  B1 B 0.50000 0.86615 0.37449 1.00000
  B2 B 0.50000 0.13385 0.62551 1.00000
  B3 B 0.50000 0.36615 0.12551 1.00000
  B4 B 0.50000 0.63385 0.87449 1.00000
  Rh1 Rh 0.00000 0.72251 0.46815 1.00000
  Rh2 Rh 0.00000 0.27749 0.53185 1.00000
  Rh3 Rh 0.00000 0.77749 0.96815 1.00000
  Rh4 Rh 0.00000 0.22251 0.03185 1.00000
  Rh5 Rh 0.00000 0.50000 0.00000 1.00000
  Rh6 Rh 0.00000 0.00000 0.50000 1.00000
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