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Nd2Ge3PIr4

Alexandria ALEX

Alex-ID: agm037976571 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2Ge3PIr4
Alex-ID
agm037976571
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
182.90
ų
Cell a
4.2847
Å
Cell b
4.2847
Å
Cell c
9.9624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ge3PIr4
Nd
2.00 · 20.0%
Ge
3.00 · 30.0%
P
1.00 · 10.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.8223
eV/atom
Corrected total energy
-72.4734
eV
Raw total energy
-72.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_64_spg21

Decomposition

Nd(PIr)2 Nd(GeIr)2

Computed at

2024-12-23 09:59:01

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: agm037976571).

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 agm037976571
data_agm037976571
_cell_length_a     4.28472
_cell_length_b     4.28472
_cell_length_c     9.96239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.89768
_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 0.50000 0.76054 1.00000
  Nd2 Nd 0.50000 0.00000 0.23946 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.36596 1.00000
  Ge3 Ge 0.50000 0.00000 0.63404 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.11619 1.00000
  Ir4 Ir 0.50000 0.00000 0.88381 1.00000
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