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Nd4GeI5

Alexandria ALEX

Alex-ID: agm014727664 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd4GeI5
Alex-ID
agm014727664
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
411.62
ų
Cell a
10.7089
Å
Cell b
10.7089
Å
Cell c
9.0229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4GeI5
Nd
4.00 · 40.0%
Ge
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.2239
eV/atom
Corrected total energy
-43.6961
eV
Raw total energy
-43.6961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Nd4GeI5

Computed at

2024-09-26 06:00:10.570653

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: agm014727664).

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 agm014727664
data_agm014727664
_cell_length_a     10.70893
_cell_length_b     10.70893
_cell_length_c     9.02285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.55926
_cell_volume       411.62425
_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 0.13354 0.86646 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.28224 1.00000
  Nd3 Nd 0.86646 0.13354 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.71776 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  I1 I 0.65611 0.34389 0.24725 1.00000
  I2 I 0.65611 0.34389 0.75275 1.00000
  I3 I 0.34389 0.65611 0.24725 1.00000
  I4 I 0.00000 0.00000 0.00000 1.00000
  I5 I 0.34389 0.65611 0.75275 1.00000
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