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Nd2Ge5Ir2Pd

Alexandria ALEX

Alex-ID: agm042249677 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Nd2Ge5Ir2Pd
Alex-ID
agm042249677
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
383.37
ų
Cell a
8.4947
Å
Cell b
8.4947
Å
Cell c
6.2321
Å
α angle
68.26
°
β angle
111.74
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ge5Ir2Pd
Nd
4.00 · 20.0%
Ge
10.00 · 50.0%
Ir
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7715
eV/atom
Corrected total energy
-126.5236
eV
Raw total energy
-126.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.8129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Nd2Ge5Ir2Pd

Computed at

2024-12-31 05:02:54

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: agm042249677).

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 agm042249677
data_agm042249677
_cell_length_a     8.49473
_cell_length_b     8.49473
_cell_length_c     6.23209
_cell_angle_alpha  68.26451
_cell_angle_beta   111.73549
_cell_angle_gamma  90.21363
_cell_volume       383.37138
_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 0.86290 0.40128 0.23153 1.00000
  Nd2 Nd 0.40128 0.86290 0.26847 1.00000
  Nd3 Nd 0.13710 0.59872 0.76847 1.00000
  Nd4 Nd 0.59872 0.13710 0.73153 1.00000
  Ge1 Ge 0.05436 0.73733 0.15729 1.00000
  Ge2 Ge 0.73733 0.05436 0.34271 1.00000
  Ge3 Ge 0.94564 0.26267 0.84271 1.00000
  Ge4 Ge 0.26267 0.94564 0.65729 1.00000
  Ge5 Ge 0.49906 0.49906 0.25000 1.00000
  Ge6 Ge 0.50094 0.50094 0.75000 1.00000
  Ge7 Ge 0.23024 0.23024 0.25000 1.00000
  Ge8 Ge 0.76976 0.76976 0.75000 1.00000
  Ge9 Ge 0.77090 0.77090 0.25000 1.00000
  Ge10 Ge 0.22910 0.22910 0.75000 1.00000
  Ir1 Ir 0.25255 0.47095 0.39156 1.00000
  Ir2 Ir 0.47095 0.25255 0.10844 1.00000
  Ir3 Ir 0.74745 0.52905 0.60844 1.00000
  Ir4 Ir 0.52905 0.74745 0.89156 1.00000
  Pd1 Pd 0.99890 0.99890 0.25000 1.00000
  Pd2 Pd 0.00110 0.00110 0.75000 1.00000
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