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NdV2(FeCo)5

Alexandria ALEX

Alex-ID: agm005264728 · Space group: Imm2 (#44)

Basic Information

Formula
NdV2(FeCo)5
Alex-ID
agm005264728
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
167.26
ų
Cell a
6.4247
Å
Cell b
6.4247
Å
Cell c
6.4247
Å
α angle
137.39
°
β angle
97.64
°
γ angle
97.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdV2(FeCo)5
Nd
1.00 · 7.7%
V
2.00 · 15.4%
Fe
5.00 · 38.5%
Co
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.0392
eV/atom
Corrected total energy
-101.4512
eV
Raw total energy
-101.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.9879
Total magnetisation
14.0254
μB

Additional Information

Prototype ID

AB2C5D5_3_spg2

Decomposition

V3Fe13 VCo3 NdCo Fe2Co

Computed at

2023-05-06 14:42:17.466735

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: agm005264728).

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 agm005264728
data_agm005264728
_cell_length_a     6.42465
_cell_length_b     6.42465
_cell_length_c     6.42465
_cell_angle_alpha  137.39042
_cell_angle_beta   97.64015
_cell_angle_gamma  97.53114
_cell_volume       167.26089
_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
  Nd1 Nd 0.99864 0.99864 0.00000 1.00000
  V1 V 0.35933 0.35933 0.00000 1.00000
  V2 V 0.64045 0.64045 0.00000 1.00000
  Fe1 Fe 0.99893 0.49988 0.99839 1.00000
  Fe2 Fe 0.99893 0.00054 0.49906 1.00000
  Fe3 Fe 0.50149 0.00054 0.00161 1.00000
  Fe4 Fe 0.50149 0.49988 0.50094 1.00000
  Fe5 Fe 0.22899 0.72899 0.50000 1.00000
  Co1 Co 0.77068 0.50092 0.26976 1.00000
  Co2 Co 0.23116 0.50092 0.73024 1.00000
  Co3 Co 0.77203 0.27203 0.50000 1.00000
  Co4 Co 0.35914 0.99894 0.36020 1.00000
  Co5 Co 0.63874 0.99894 0.63980 1.00000
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