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Nd2FeGe4

Alexandria ALEX

Alex-ID: agm005246326 · Space group: Amm2 (#38)

Basic Information

Formula
Nd2FeGe4
Alex-ID
agm005246326
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
146.96
ų
Cell a
8.3385
Å
Cell b
8.3385
Å
Cell c
4.2375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2FeGe4
Nd
2.00 · 28.6%
Fe
1.00 · 14.3%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.5940
eV/atom
Corrected total energy
-40.6346
eV
Raw total energy
-40.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.2711
Total magnetisation
1.3237
μB

Additional Information

Prototype ID

AB2C4_62_spg65

Decomposition

Nd(Fe2Ge)2 Nd3Ge5 NdFeGe3

Computed at

2023-04-20 23:30:47.142435

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: agm005246326).

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 agm005246326
data_agm005246326
_cell_length_a     8.33855
_cell_length_b     8.33855
_cell_length_c     4.23748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.08150
_cell_volume       146.95576
_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 0.10378 0.89622 0.00000 1.00000
  Nd2 Nd 0.89707 0.10293 0.50000 1.00000
  Fe1 Fe 0.30559 0.69441 0.00000 1.00000
  Ge1 Ge 0.45149 0.54851 0.00000 1.00000
  Ge2 Ge 0.55566 0.44434 0.50000 1.00000
  Ge3 Ge 0.74518 0.25482 0.00000 1.00000
  Ge4 Ge 0.24623 0.75377 0.50000 1.00000
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