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Nd5(GeIr)2

Alexandria ALEX

Alex-ID: agm009672935 · Space group: Cmce (#64)

Basic Information

Formula
Nd5(GeIr)2
Alex-ID
agm009672935
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
464.98
ų
Cell a
8.6013
Å
Cell b
8.6013
Å
Cell c
7.7942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(GeIr)2
Nd
10.00 · 55.6%
Ge
4.00 · 22.2%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.6431
eV/atom
Corrected total energy
-113.2136
eV
Raw total energy
-113.2136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Nd3Ge2Ir Nd4Ge3 Nd5Ir3

Computed at

2024-03-25 22:12:04.951299

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: agm009672935).

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 agm009672935
data_agm009672935
_cell_length_a     8.60134
_cell_length_b     8.60134
_cell_length_c     7.79421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.25752
_cell_volume       464.98303
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.96977 0.67703 0.33645 1.00000
  Nd4 Nd 0.32297 0.03023 0.66355 1.00000
  Nd5 Nd 0.82297 0.53023 0.83645 1.00000
  Nd6 Nd 0.46977 0.17703 0.16355 1.00000
  Nd7 Nd 0.03023 0.32297 0.66355 1.00000
  Nd8 Nd 0.67703 0.96977 0.33645 1.00000
  Nd9 Nd 0.17703 0.46977 0.16355 1.00000
  Nd10 Nd 0.53023 0.82297 0.83645 1.00000
  Ge1 Ge 0.62009 0.62009 0.11682 1.00000
  Ge2 Ge 0.37991 0.37991 0.88318 1.00000
  Ge3 Ge 0.87991 0.87991 0.61682 1.00000
  Ge4 Ge 0.12009 0.12009 0.38318 1.00000
  Ir1 Ir 0.69856 0.30144 0.50000 1.00000
  Ir2 Ir 0.19856 0.80144 0.00000 1.00000
  Ir3 Ir 0.30144 0.69856 0.50000 1.00000
  Ir4 Ir 0.80144 0.19856 0.00000 1.00000
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