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ThNiRh

Alexandria ALEX

Alex-ID: agm005695758 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThNiRh
Alex-ID
agm005695758
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.03
ų
Cell a
3.9895
Å
Cell b
5.4398
Å
Cell c
5.5982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiRh
Th
2.00 · 33.3%
Ni
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.6428
eV/atom
Corrected total energy
-44.9721
eV
Raw total energy
-44.9721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1066
eV
DOS at Fermi level
4.1478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7752_spg40

Decomposition

Th3Rh5 ThNi5 ThRh

Computed at

2023-06-17 22:54:42.465816

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: agm005695758).

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 agm005695758
data_agm005695758
_cell_length_a     3.98950
_cell_length_b     5.43978
_cell_length_c     5.59816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.51207
_cell_volume       113.02827
_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
  Th1 Th 0.17196 0.34393 0.75000 1.00000
  Th2 Th 0.82804 0.65607 0.25000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.11531 0.23062 0.25000 1.00000
  Rh2 Rh 0.88469 0.76938 0.75000 1.00000
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