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NdThIr

Alexandria ALEX

Alex-ID: agm005668669 · Space group: P2_1/c (#14)

Basic Information

Formula
NdThIr
Alex-ID
agm005668669
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
358.05
ų
Cell a
6.0734
Å
Cell b
7.1301
Å
Cell c
8.3109
Å
α angle
95.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdThIr
Nd
4.00 · 33.3%
Th
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-0.4861
eV/atom
Corrected total energy
-90.0562
eV
Raw total energy
-90.0562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
11.6459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10824_spg14

Decomposition

ThIr Nd

Computed at

2023-06-17 21:53:06.748753

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: agm005668669).

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 agm005668669
data_agm005668669
_cell_length_a     6.07345
_cell_length_b     7.13012
_cell_length_c     8.31091
_cell_angle_alpha  95.80954
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.05070
_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 0.36593 0.18293 0.87833 1.00000
  Nd2 Nd 0.63407 0.81707 0.12167 1.00000
  Nd3 Nd 0.86593 0.31707 0.62167 1.00000
  Nd4 Nd 0.13407 0.68293 0.37833 1.00000
  Th1 Th 0.86910 0.29628 0.12696 1.00000
  Th2 Th 0.63090 0.79628 0.62696 1.00000
  Th3 Th 0.13090 0.70372 0.87304 1.00000
  Th4 Th 0.36910 0.20372 0.37304 1.00000
  Ir1 Ir 0.35541 0.46813 0.64575 1.00000
  Ir2 Ir 0.64459 0.53187 0.35425 1.00000
  Ir3 Ir 0.14459 0.96813 0.14575 1.00000
  Ir4 Ir 0.85541 0.03187 0.85425 1.00000
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