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Nd3(VFe)2

Alexandria ALEX

Alex-ID: agm008941337 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(VFe)2
Alex-ID
agm008941337
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.34
ų
Cell a
6.4254
Å
Cell b
6.4254
Å
Cell c
7.1127
Å
α angle
95.97
°
β angle
95.97
°
γ angle
31.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(VFe)2
Nd
3.00 · 42.9%
V
2.00 · 28.6%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3060
eV/atom
Formation energy
0.2227
eV/atom
Corrected total energy
-47.9207
eV
Raw total energy
-47.9207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2913
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

V5Fe3 VFe3 Nd

Computed at

2024-07-14 05:06:25.596376

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: agm008941337).

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 agm008941337
data_agm008941337
_cell_length_a     6.42541
_cell_length_b     6.42541
_cell_length_c     7.11274
_cell_angle_alpha  95.97496
_cell_angle_beta   95.97496
_cell_angle_gamma  31.45625
_cell_volume       152.34452
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.62987 0.62987 0.95764 1.00000
  Nd3 Nd 0.37013 0.37013 0.04236 1.00000
  V1 V 0.77021 0.77021 0.36251 1.00000
  V2 V 0.22979 0.22979 0.63749 1.00000
  Fe1 Fe 0.84313 0.84313 0.68609 1.00000
  Fe2 Fe 0.15687 0.15687 0.31391 1.00000
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