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Nd4FeAg

Alexandria ALEX

Alex-ID: agm005806948 · Space group: C2/c (#15)

Basic Information

Formula
Nd4FeAg
Alex-ID
agm005806948
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
336.33
ų
Cell a
6.2843
Å
Cell b
7.7235
Å
Cell c
7.7235
Å
α angle
111.01
°
β angle
99.01
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4FeAg
Nd
8.00 · 66.7%
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.0219
eV/atom
Corrected total energy
-61.0700
eV
Raw total energy
-61.0700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.8138
Total magnetisation
0.0123
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Nd Fe NdAg

Computed at

2023-07-28 06:09:40.165621

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: agm005806948).

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 agm005806948
data_agm005806948
_cell_length_a     6.28431
_cell_length_b     7.72350
_cell_length_c     7.72350
_cell_angle_alpha  111.00507
_cell_angle_beta   99.00689
_cell_angle_gamma  99.00690
_cell_volume       336.32850
_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 0.90512 0.62406 0.78900 1.00000
  Nd2 Nd 0.03773 0.93929 0.26776 1.00000
  Nd3 Nd 0.59488 0.21100 0.37594 1.00000
  Nd4 Nd 0.46227 0.73224 0.06071 1.00000
  Nd5 Nd 0.53773 0.26776 0.93929 1.00000
  Nd6 Nd 0.40512 0.78900 0.62406 1.00000
  Nd7 Nd 0.96227 0.06071 0.73224 1.00000
  Nd8 Nd 0.09488 0.37594 0.21100 1.00000
  Fe1 Fe 0.25000 0.99915 0.00085 1.00000
  Fe2 Fe 0.75000 0.00085 0.99915 1.00000
  Ag1 Ag 0.75000 0.62715 0.37285 1.00000
  Ag2 Ag 0.25000 0.37285 0.62715 1.00000
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