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Nd2Ge2IrRh

Alexandria ALEX

Alex-ID: agm045122245 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Nd2Ge2IrRh
Alex-ID
agm045122245
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
244.02
ų
Cell a
4.4840
Å
Cell b
7.2257
Å
Cell c
7.5314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ge2IrRh
Nd
4.00 · 33.3%
Ge
4.00 · 33.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.8530
eV/atom
Corrected total energy
-80.2202
eV
Raw total energy
-80.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
8.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

Nd2Ge2Ir Nd4Ge3Ir4 Nd3(GeRh)4 NdGeRh

Computed at

2024-11-14 17:34:52.262169

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: agm045122245).

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 agm045122245
data_agm045122245
_cell_length_a     4.48395
_cell_length_b     7.22570
_cell_length_c     7.53140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.01521
_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 0.00000 0.51509 0.05448 1.00000
  Nd2 Nd 0.00000 0.01509 0.94552 1.00000
  Nd3 Nd 0.50000 0.48296 0.44822 1.00000
  Nd4 Nd 0.50000 0.98296 0.55178 1.00000
  Ge1 Ge 0.00000 0.18335 0.33588 1.00000
  Ge2 Ge 0.00000 0.68335 0.66412 1.00000
  Ge3 Ge 0.50000 0.81607 0.16152 1.00000
  Ge4 Ge 0.50000 0.31607 0.83848 1.00000
  Ir1 Ir 0.50000 0.19325 0.16327 1.00000
  Ir2 Ir 0.50000 0.69325 0.83673 1.00000
  Rh1 Rh 0.00000 0.80927 0.33734 1.00000
  Rh2 Rh 0.00000 0.30927 0.66266 1.00000
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