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Nd2Th4Rh9

Alexandria ALEX

Alex-ID: agm005646931 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd2Th4Rh9
Alex-ID
agm005646931
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
326.40
ų
Cell a
4.6586
Å
Cell b
4.6586
Å
Cell c
17.3659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Th4Rh9
Nd
2.00 · 13.3%
Th
4.00 · 26.7%
Rh
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.7349
eV/atom
Corrected total energy
-116.4209
eV
Raw total energy
-116.4209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Th3Rh5 NdThRh2 NdRh2

Computed at

2023-06-15 12:22:39.167613

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: agm005646931).

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 agm005646931
data_agm005646931
_cell_length_a     4.65864
_cell_length_b     4.65863
_cell_length_c     17.36594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.39712
_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 0.33333 0.66667 0.75130 1.00000
  Nd2 Nd 0.66667 0.33333 0.24870 1.00000
  Th1 Th 0.33333 0.66667 0.40566 1.00000
  Th2 Th 0.66667 0.33333 0.59434 1.00000
  Th3 Th 0.66667 0.33333 0.89889 1.00000
  Th4 Th 0.33333 0.66667 0.10111 1.00000
  Rh1 Rh 0.00000 0.00000 0.33314 1.00000
  Rh2 Rh 0.00000 0.00000 0.66686 1.00000
  Rh3 Rh 0.00000 0.00000 0.83789 1.00000
  Rh4 Rh 0.00000 0.00000 0.16211 1.00000
  Rh5 Rh 0.33333 0.66667 0.57940 1.00000
  Rh6 Rh 0.66667 0.33333 0.42060 1.00000
  Rh7 Rh 0.66667 0.33333 0.06683 1.00000
  Rh8 Rh 0.33333 0.66667 0.93317 1.00000
  Rh9 Rh 0.00000 0.00000 0.50000 1.00000
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