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Nd3Th2Ir3

Alexandria ALEX

Alex-ID: agm009799313 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3Th2Ir3
Alex-ID
agm009799313
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
424.15
ų
Cell a
6.8319
Å
Cell b
6.8319
Å
Cell c
14.2254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Th2Ir3
Nd
6.00 · 37.5%
Th
4.00 · 25.0%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.6407
eV/atom
Corrected total energy
-121.7413
eV
Raw total energy
-121.7413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
11.2840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_30_spg63

Decomposition

Nd5Ir2 ThIr Nd

Computed at

2024-07-11 01:58:55.541077

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: agm009799313).

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 agm009799313
data_agm009799313
_cell_length_a     6.83191
_cell_length_b     6.83191
_cell_length_c     14.22537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.29708
_cell_volume       424.14784
_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 0.05279 0.94721 0.88445 1.00000
  Nd2 Nd 0.94721 0.05279 0.38445 1.00000
  Nd3 Nd 0.05279 0.94721 0.61555 1.00000
  Nd4 Nd 0.94721 0.05279 0.11555 1.00000
  Nd5 Nd 0.39553 0.60447 0.75000 1.00000
  Nd6 Nd 0.60447 0.39553 0.25000 1.00000
  Th1 Th 0.23454 0.76546 0.40105 1.00000
  Th2 Th 0.76546 0.23454 0.90105 1.00000
  Th3 Th 0.23454 0.76546 0.09895 1.00000
  Th4 Th 0.76546 0.23454 0.59895 1.00000
  Ir1 Ir 0.38904 0.61096 0.96157 1.00000
  Ir2 Ir 0.61096 0.38904 0.46157 1.00000
  Ir3 Ir 0.38904 0.61096 0.53843 1.00000
  Ir4 Ir 0.61096 0.38904 0.03843 1.00000
  Ir5 Ir 0.62297 0.37703 0.75000 1.00000
  Ir6 Ir 0.37703 0.62297 0.25000 1.00000
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