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Nd4In(Ge2Pd)2

Alexandria ALEX

Alex-ID: agm020071498 · Space group: C2/m (#12)

Basic Information

Formula
Nd4In(Ge2Pd)2
Alex-ID
agm020071498
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.69
ų
Cell a
8.4376
Å
Cell b
8.4376
Å
Cell c
7.3377
Å
α angle
72.48
°
β angle
107.52
°
γ angle
149.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4In(Ge2Pd)2
Nd
4.00 · 36.4%
In
1.00 · 9.1%
Ge
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.8455
eV/atom
Corrected total energy
-60.0149
eV
Raw total energy
-60.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

NdGePd Nd2Ge3Pd Nd5In3Ge4Pd3 NdGe

Computed at

2025-01-18 02:19:37

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: agm020071498).

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 agm020071498
data_agm020071498
_cell_length_a     8.43762
_cell_length_b     8.43762
_cell_length_c     7.33769
_cell_angle_alpha  72.48387
_cell_angle_beta   107.51613
_cell_angle_gamma  149.66347
_cell_volume       250.69381
_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 0.65523 0.34477 0.92912 1.00000
  Nd2 Nd 0.34477 0.65523 0.07088 1.00000
  Nd3 Nd 0.58876 0.41124 0.38368 1.00000
  Nd4 Nd 0.41124 0.58876 0.61632 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.93897 0.06103 0.34070 1.00000
  Ge2 Ge 0.06103 0.93897 0.65930 1.00000
  Ge3 Ge 0.80169 0.19831 0.74025 1.00000
  Ge4 Ge 0.19831 0.80169 0.25975 1.00000
  Pd1 Pd 0.78386 0.21614 0.35669 1.00000
  Pd2 Pd 0.21614 0.78386 0.64331 1.00000
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