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Nd2IrSe

Alexandria ALEX

Alex-ID: agm005708219 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Nd2IrSe
Alex-ID
agm005708219
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
213.70
ų
Cell a
4.1566
Å
Cell b
5.9522
Å
Cell c
8.6373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2IrSe
Nd
4.00 · 50.0%
Ir
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-1.1966
eV/atom
Corrected total energy
-53.3658
eV
Raw total energy
-53.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
3.4196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1361_spg11

Decomposition

Nd6IrSe5 Nd5Ir3 NdIr2

Computed at

2023-07-13 11:44:43.313100

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: agm005708219).

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 agm005708219
data_agm005708219
_cell_length_a     4.15663
_cell_length_b     5.95218
_cell_length_c     8.63729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.69538
_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 0.00000 0.83712 1.00000
  Nd2 Nd 0.00000 0.00000 0.37581 1.00000
  Nd3 Nd 0.50000 0.50000 0.62419 1.00000
  Nd4 Nd 0.50000 0.50000 0.16288 1.00000
  Ir1 Ir 0.50000 0.00000 0.61345 1.00000
  Ir2 Ir 0.00000 0.50000 0.38655 1.00000
  Se1 Se 0.00000 0.50000 0.89538 1.00000
  Se2 Se 0.50000 0.00000 0.10462 1.00000
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