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ThNiRh4

Alexandria ALEX

Alex-ID: agm003748522 · Space group: Pmma (#51)

Basic Information

Formula
ThNiRh4
Alex-ID
agm003748522
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
199.74
ų
Cell a
3.9626
Å
Cell b
6.6596
Å
Cell c
7.5689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiRh4
Th
2.00 · 16.7%
Ni
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.3221
eV/atom
Corrected total energy
-89.0888
eV
Raw total energy
-89.0888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
18.1914
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

ThNi2Rh3 ThRh3 Rh

Computed at

2022-04-18 18:28:09.350187

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: agm003748522).

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 agm003748522
data_agm003748522
_cell_length_a     3.96257
_cell_length_b     6.65959
_cell_length_c     7.56890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.73678
_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 0.00000 0.63430 0.75000 1.00000
  Th2 Th 0.00000 0.36570 0.25000 1.00000
  Ni1 Ni 0.00000 0.23461 0.75000 1.00000
  Ni2 Ni 0.00000 0.76539 0.25000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.95622 0.75000 1.00000
  Rh4 Rh 0.50000 0.04378 0.25000 1.00000
  Rh5 Rh 0.50000 0.70532 0.04816 1.00000
  Rh6 Rh 0.50000 0.29468 0.95184 1.00000
  Rh7 Rh 0.50000 0.70532 0.45184 1.00000
  Rh8 Rh 0.50000 0.29468 0.54816 1.00000
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