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Nd2FeNi2Ge5

Alexandria ALEX

Alex-ID: agm045891482 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Nd2FeNi2Ge5
Alex-ID
agm045891482
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
348.02
ų
Cell a
8.2694
Å
Cell b
8.2694
Å
Cell c
8.2694
Å
α angle
137.94
°
β angle
106.44
°
γ angle
88.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2FeNi2Ge5
Nd
4.00 · 20.0%
Fe
2.00 · 10.0%
Ni
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.6010
eV/atom
Corrected total energy
-117.3441
eV
Raw total energy
-117.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
9.4195
Total magnetisation
2.3492
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

FeGe NdNiGe2

Computed at

2024-11-14 16:28:49.964937

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: agm045891482).

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 agm045891482
data_agm045891482
_cell_length_a     8.26944
_cell_length_b     8.26944
_cell_length_c     8.26944
_cell_angle_alpha  137.93888
_cell_angle_beta   106.43663
_cell_angle_gamma  88.54538
_cell_volume       348.02255
_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 0.89672 0.63328 0.26344 1.00000
  Nd2 Nd 0.36984 0.13328 0.23656 1.00000
  Nd3 Nd 0.10328 0.36672 0.73656 1.00000
  Nd4 Nd 0.63016 0.86672 0.76344 1.00000
  Fe1 Fe 0.50000 0.25000 0.75000 1.00000
  Fe2 Fe 0.50000 0.75000 0.25000 1.00000
  Ni1 Ni 0.97243 0.86379 0.10865 1.00000
  Ni2 Ni 0.75514 0.36379 0.39135 1.00000
  Ni3 Ni 0.02757 0.13621 0.89135 1.00000
  Ni4 Ni 0.24486 0.63621 0.60865 1.00000
  Ge1 Ge 0.24589 0.90211 0.34379 1.00000
  Ge2 Ge 0.55832 0.40211 0.15621 1.00000
  Ge3 Ge 0.75411 0.09789 0.65621 1.00000
  Ge4 Ge 0.44168 0.59789 0.84379 1.00000
  Ge5 Ge 0.00000 0.75000 0.75000 1.00000
  Ge6 Ge 0.00000 0.25000 0.25000 1.00000
  Ge7 Ge 0.73188 0.48188 0.75000 1.00000
  Ge8 Ge 0.26812 0.51812 0.25000 1.00000
  Ge9 Ge 0.26812 0.01812 0.75000 1.00000
  Ge10 Ge 0.73188 0.98188 0.25000 1.00000
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