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NdFeGe2

Alexandria ALEX

Alex-ID: agm002212840 · Space group: P2_1/m (#11)

Basic Information

Formula
NdFeGe2
Alex-ID
agm002212840
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
150.89
ų
Cell a
4.2615
Å
Cell b
4.4142
Å
Cell c
8.2728
Å
α angle
104.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdFeGe2
Ge
4.00 · 50.0%
Nd
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.5479
eV/atom
Corrected total energy
-49.3224
eV
Raw total energy
-49.3224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Nd(Fe2Ge)2 Nd3Ge5 NdFeGe3

Computed at

2023-03-25 12:56:56.764448

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: agm002212840).

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 agm002212840
data_agm002212840
_cell_length_a     4.26150
_cell_length_b     4.41418
_cell_length_c     8.27281
_cell_angle_alpha  104.16089
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.89131
_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 0.25000 0.31316 0.50069 1.00000
  Ge2 Ge 0.75000 0.68684 0.49931 1.00000
  Ge3 Ge 0.75000 0.06370 0.10169 1.00000
  Ge4 Ge 0.25000 0.93630 0.89831 1.00000
  Nd1 Nd 0.25000 0.61943 0.20942 1.00000
  Nd2 Nd 0.75000 0.38057 0.79058 1.00000
  Fe1 Fe 0.75000 0.12076 0.39038 1.00000
  Fe2 Fe 0.25000 0.87924 0.60962 1.00000
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