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Nd(ThRh)2

Alexandria ALEX

Alex-ID: agm003389367 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(ThRh)2
Alex-ID
agm003389367
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.15
ų
Cell a
5.1714
Å
Cell b
5.1713
Å
Cell c
6.1550
Å
α angle
114.93
°
β angle
114.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ThRh)2
Nd
1.00 · 20.0%
Th
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-0.5440
eV/atom
Corrected total energy
-37.0402
eV
Raw total energy
-37.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Nd ThRh

Computed at

2022-02-11 19:31:26.333704

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: agm003389367).

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 agm003389367
data_agm003389367
_cell_length_a     5.17139
_cell_length_b     5.17133
_cell_length_c     6.15503
_cell_angle_alpha  114.93495
_cell_angle_beta   114.93536
_cell_angle_gamma  89.99897
_cell_volume       132.14779
_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 0.00000 1.00000
  Th1 Th 0.24986 0.75013 0.50000 1.00000
  Th2 Th 0.75014 0.24987 0.50000 1.00000
  Rh1 Rh 0.63573 0.63573 0.27292 1.00000
  Rh2 Rh 0.36427 0.36427 0.72708 1.00000
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