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Nd3InGe

Alexandria ALEX

Alex-ID: agm005809218 · Space group: Fmmm (#69)

Basic Information

Formula
Nd3InGe
Alex-ID
agm005809218
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
289.43
ų
Cell a
6.0226
Å
Cell b
6.0226
Å
Cell c
9.1116
Å
α angle
103.21
°
β angle
103.21
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3InGe
Nd
6.00 · 60.0%
In
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.5078
eV/atom
Corrected total energy
-48.4862
eV
Raw total energy
-48.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.9272
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Nd2In NdIn Nd4Ge3

Computed at

2023-07-04 00:36:06.057777

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: agm005809218).

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 agm005809218
data_agm005809218
_cell_length_a     6.02257
_cell_length_b     6.02257
_cell_length_c     9.11157
_cell_angle_alpha  103.20524
_cell_angle_beta   103.20524
_cell_angle_gamma  108.07720
_cell_volume       289.42929
_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 0.19051 0.69051 0.88102 1.00000
  Nd2 Nd 0.80949 0.30949 0.11898 1.00000
  Nd3 Nd 0.20457 0.08812 0.29422 1.00000
  Nd4 Nd 0.41188 0.29543 0.70578 1.00000
  Nd5 Nd 0.79543 0.91188 0.70578 1.00000
  Nd6 Nd 0.58812 0.70457 0.29422 1.00000
  In1 In 0.79986 0.29986 0.49987 1.00000
  In2 In 0.20014 0.70014 0.50013 1.00000
  Ge1 Ge 0.75022 0.74978 0.00000 1.00000
  Ge2 Ge 0.24978 0.25022 0.00000 1.00000
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