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Nd2Ge5Ir2Ru

Alexandria ALEX

Alex-ID: agm040240666 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd2Ge5Ir2Ru
Alex-ID
agm040240666
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
374.34
ų
Cell a
8.4290
Å
Cell b
8.4290
Å
Cell c
6.0253
Å
α angle
70.80
°
β angle
70.80
°
γ angle
93.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ge5Ir2Ru
Nd
4.00 · 20.0%
Ge
10.00 · 50.0%
Ir
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7310
eV/atom
Corrected total energy
-133.8781
eV
Raw total energy
-133.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0674
eV
DOS at Fermi level
7.0642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Nd2Ge5Ir2Ru

Computed at

2024-11-14 18:10:36.467093

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: agm040240666).

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 agm040240666
data_agm040240666
_cell_length_a     8.42897
_cell_length_b     8.42897
_cell_length_c     6.02535
_cell_angle_alpha  70.80070
_cell_angle_beta   70.80070
_cell_angle_gamma  93.85281
_cell_volume       374.33906
_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 0.59509 0.86873 0.75973 1.00000
  Nd2 Nd 0.13127 0.40491 0.74027 1.00000
  Nd3 Nd 0.40491 0.13127 0.24027 1.00000
  Nd4 Nd 0.86873 0.59509 0.25973 1.00000
  Ge1 Ge 0.25878 0.07215 0.83447 1.00000
  Ge2 Ge 0.92785 0.74122 0.66553 1.00000
  Ge3 Ge 0.74122 0.92785 0.16553 1.00000
  Ge4 Ge 0.07215 0.25878 0.33447 1.00000
  Ge5 Ge 0.48672 0.51328 0.75000 1.00000
  Ge6 Ge 0.51328 0.48672 0.25000 1.00000
  Ge7 Ge 0.79234 0.20766 0.75000 1.00000
  Ge8 Ge 0.20766 0.79234 0.25000 1.00000
  Ge9 Ge 0.22340 0.77660 0.75000 1.00000
  Ge10 Ge 0.77660 0.22340 0.25000 1.00000
  Ir1 Ir 0.54400 0.26021 0.62658 1.00000
  Ir2 Ir 0.73979 0.45600 0.87342 1.00000
  Ir3 Ir 0.45600 0.73979 0.37342 1.00000
  Ir4 Ir 0.26021 0.54400 0.12658 1.00000
  Ru1 Ru 0.99658 0.00342 0.75000 1.00000
  Ru2 Ru 0.00342 0.99658 0.25000 1.00000
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