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Ce2Nd2Ge4Ir

Alexandria ALEX

Alex-ID: agm004566646 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Nd2Ge4Ir
Alex-ID
agm004566646
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.78
ų
Cell a
6.5826
Å
Cell b
6.5826
Å
Cell c
6.5826
Å
α angle
103.46
°
β angle
112.56
°
γ angle
112.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd2Ge4Ir
Ce
2.00 · 22.2%
Nd
2.00 · 22.2%
Ge
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3144
eV/atom
Formation energy
-0.5190
eV/atom
Corrected total energy
-53.4140
eV
Raw total energy
-53.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.9889
Total magnetisation
1.4755
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ce2Ge2Ir NdGe

Computed at

2022-06-19 13:55:00.115922

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: agm004566646).

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 agm004566646
data_agm004566646
_cell_length_a     6.58255
_cell_length_b     6.58255
_cell_length_c     6.58255
_cell_angle_alpha  103.45953
_cell_angle_beta   112.55814
_cell_angle_gamma  112.55814
_cell_volume       217.77696
_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
  Ce1 Ce 0.00000 0.67108 0.67108 1.00000
  Ce2 Ce 1.00000 0.32892 0.32892 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Ge1 Ge 0.00000 0.75756 0.24244 1.00000
  Ge2 Ge 0.51512 0.75756 0.75756 1.00000
  Ge3 Ge 0.00000 0.24244 0.75756 1.00000
  Ge4 Ge 0.48488 0.24244 0.24244 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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