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ThZn3Rh4

Alexandria ALEX

Alex-ID: agm015804338 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ThZn3Rh4
Alex-ID
agm015804338
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.06
ų
Cell a
7.1943
Å
Cell b
7.1943
Å
Cell c
7.1943
Å
α angle
144.14
°
β angle
144.14
°
γ angle
51.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn3Rh4
Th
1.00 · 12.5%
Zn
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5959
eV/atom
Corrected total energy
-45.4301
eV
Raw total energy
-45.4301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ThZn3Rh4

Computed at

2025-01-01 12:18:44

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: agm015804338).

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 agm015804338
data_agm015804338
_cell_length_a     7.19429
_cell_length_b     7.19429
_cell_length_c     7.19429
_cell_angle_alpha  144.14421
_cell_angle_beta   144.14421
_cell_angle_gamma  51.61170
_cell_volume       127.05520
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25376 0.25376 0.00000 1.00000
  Zn3 Zn 0.74624 0.74624 0.00000 1.00000
  Rh1 Rh 0.36379 0.86379 0.50000 1.00000
  Rh2 Rh 0.63621 0.13621 0.50000 1.00000
  Rh3 Rh 0.13621 0.63621 0.50000 1.00000
  Rh4 Rh 0.86379 0.36379 0.50000 1.00000
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