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Nd4IrSe3

Alexandria ALEX

Alex-ID: agm006038112 · Space group: Cmmm (#65)

Basic Information

Formula
Nd4IrSe3
Alex-ID
agm006038112
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.24
ų
Cell a
4.1724
Å
Cell b
7.4173
Å
Cell c
7.4173
Å
α angle
108.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4IrSe3
Ir
1.00 · 12.5%
Nd
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-1.5290
eV/atom
Corrected total energy
-50.6544
eV
Raw total energy
-50.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Nd6IrSe5 Nd5Ir3 NdIr2

Computed at

2023-10-05 09:48:53.556833

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: agm006038112).

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 agm006038112
data_agm006038112
_cell_length_a     4.17241
_cell_length_b     7.41730
_cell_length_c     7.41730
_cell_angle_alpha  108.85332
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.23561
_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
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.22903 0.22903 1.00000
  Nd2 Nd 0.50000 0.75803 0.24197 1.00000
  Nd3 Nd 0.00000 0.77097 0.77097 1.00000
  Nd4 Nd 0.50000 0.24197 0.75803 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
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