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ThFeRh

Alexandria ALEX

Alex-ID: agm013169602 · Space group: Cmcm (#63)

Basic Information

Formula
ThFeRh
Alex-ID
agm013169602
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.57
ų
Cell a
5.3151
Å
Cell b
5.3151
Å
Cell c
5.7103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFeRh
Th
2.00 · 33.3%
Fe
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2913
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-48.5432
eV
Raw total energy
-48.5432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.7244
Total magnetisation
4.1257
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

Fe ThRh

Computed at

2024-07-09 10:12:11.839411

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: agm013169602).

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 agm013169602
data_agm013169602
_cell_length_a     5.31511
_cell_length_b     5.31511
_cell_length_c     5.71028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.24857
_cell_volume       113.57309
_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 0.80567 0.19433 0.25000 1.00000
  Th2 Th 0.19433 0.80567 0.75000 1.00000
  Fe1 Fe 0.08284 0.91716 0.25000 1.00000
  Fe2 Fe 0.91716 0.08284 0.75000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
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