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NdFe3Ge2

Alexandria ALEX

Alex-ID: agm002272070 · Space group: P6/mmm (#191)

Basic Information

Formula
NdFe3Ge2
Alex-ID
agm002272070
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
94.02
ų
Cell a
3.8482
Å
Cell b
5.3115
Å
Cell c
5.3115
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdFe3Ge2
Ge
2.00 · 33.3%
Nd
1.00 · 16.7%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.2835
eV/atom
Corrected total energy
-41.0960
eV
Raw total energy
-41.0960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5606
Total magnetisation
4.1713
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Nd(Fe2Ge)2 Nd3Ge5 NdFeGe3

Computed at

2018-09-09 14:58:52

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: agm002272070).

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 agm002272070
data_agm002272070
_cell_length_a     3.84821
_cell_length_b     5.31154
_cell_length_c     5.31154
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.02241
_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
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.66667 0.33333 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
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