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Nd4InGe4Ir

Alexandria ALEX

Alex-ID: agm022152467 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd4InGe4Ir
Alex-ID
agm022152467
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.59
ų
Cell a
10.6770
Å
Cell b
10.6770
Å
Cell c
10.6181
Å
α angle
75.62
°
β angle
104.38
°
γ angle
156.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4InGe4Ir
Nd
8.00 · 40.0%
In
2.00 · 10.0%
Ge
8.00 · 40.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7950
eV/atom
Corrected total energy
-114.2785
eV
Raw total energy
-114.2785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.2361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_11_spg12

Decomposition

Nd4InGe4Ir

Computed at

2025-03-25 06:55:09

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: agm022152467).

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 agm022152467
data_agm022152467
_cell_length_a     10.67698
_cell_length_b     10.67698
_cell_length_c     10.61807
_cell_angle_alpha  75.61533
_cell_angle_beta   104.38467
_cell_angle_gamma  156.24651
_cell_volume       471.59431
_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 0.72265 0.27735 0.84298 1.00000
  Nd2 Nd 0.27735 0.72265 0.15702 1.00000
  Nd3 Nd 0.62775 0.37225 0.49379 1.00000
  Nd4 Nd 0.37225 0.62775 0.50621 1.00000
  Nd5 Nd 0.62758 0.37242 0.14060 1.00000
  Nd6 Nd 0.37242 0.62758 0.85940 1.00000
  Nd7 Nd 0.45808 0.54192 0.22660 1.00000
  Nd8 Nd 0.54192 0.45808 0.77340 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.93636 0.06364 0.71681 1.00000
  Ge2 Ge 0.06364 0.93636 0.28319 1.00000
  Ge3 Ge 0.86451 0.13549 0.30843 1.00000
  Ge4 Ge 0.13549 0.86451 0.69157 1.00000
  Ge5 Ge 0.85521 0.14479 0.05135 1.00000
  Ge6 Ge 0.14479 0.85521 0.94865 1.00000
  Ge7 Ge 0.19687 0.80313 0.35569 1.00000
  Ge8 Ge 0.80313 0.19687 0.64431 1.00000
  Ir1 Ir 0.75850 0.24150 0.39466 1.00000
  Ir2 Ir 0.24150 0.75850 0.60534 1.00000
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