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GdV2Fe10N

Alexandria ALEX

Alex-ID: agm005231608 · Space group: Immm (#71)

Basic Information

Formula
GdV2Fe10N
Alex-ID
agm005231608
Elements
4
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.54
ų
Cell a
6.5035
Å
Cell b
6.5035
Å
Cell c
6.5035
Å
α angle
137.00
°
β angle
97.92
°
γ angle
97.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdV2Fe10N
Gd
1.00 · 7.1%
V
2.00 · 14.3%
Fe
10.00 · 71.4%
N
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-0.1659
eV/atom
Corrected total energy
-127.2195
eV
Raw total energy
-127.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
12.0960
Total magnetisation
25.0471
μB

Additional Information

Prototype ID

ABC2D10_15_spg71

Decomposition

V3Fe13 VFe7 GdN

Computed at

2023-05-06 18:24:13.111513

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: agm005231608).

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 agm005231608
data_agm005231608
_cell_length_a     6.50347
_cell_length_b     6.50347
_cell_length_c     6.50347
_cell_angle_alpha  136.99811
_cell_angle_beta   97.91879
_cell_angle_gamma  97.52157
_cell_volume       174.54406
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  V1 V 0.35842 0.35842 0.00000 1.00000
  V2 V 0.64158 0.64158 0.00000 1.00000
  Fe1 Fe 0.77515 0.50000 0.27515 1.00000
  Fe2 Fe 0.22485 0.50000 0.72485 1.00000
  Fe3 Fe 0.77661 0.27661 0.50000 1.00000
  Fe4 Fe 0.22339 0.72339 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000
  Fe8 Fe 0.50000 0.50000 0.50000 1.00000
  Fe9 Fe 0.36059 0.00000 0.36059 1.00000
  Fe10 Fe 0.63941 0.00000 0.63941 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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