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ThAl2ZnRh4

Alexandria ALEX

Alex-ID: agm004803085 · Space group: R-3m (#166)

Basic Information

Formula
ThAl2ZnRh4
Alex-ID
agm004803085
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.32
ų
Cell a
4.2753
Å
Cell b
4.2753
Å
Cell c
8.5951
Å
α angle
75.60
°
β angle
75.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl2ZnRh4
Th
1.00 · 12.5%
Al
2.00 · 25.0%
Zn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.8434
eV/atom
Corrected total energy
-52.3443
eV
Raw total energy
-52.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
2.0855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Th2Zn3Rh4 Th3Rh5 Al3ZnRh4 ThRh

Computed at

2022-07-12 07:47:50.780541

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: agm004803085).

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 agm004803085
data_agm004803085
_cell_length_a     4.27525
_cell_length_b     4.27525
_cell_length_c     8.59512
_cell_angle_alpha  75.59925
_cell_angle_beta   75.59925
_cell_angle_gamma  60.00000
_cell_volume       130.32156
_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
  Al1 Al 0.76569 0.76569 0.70293 1.00000
  Al2 Al 0.23431 0.23431 0.29707 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.39680 0.39680 0.80960 1.00000
  Rh2 Rh 0.87129 0.87129 0.38613 1.00000
  Rh3 Rh 0.12871 0.12871 0.61387 1.00000
  Rh4 Rh 0.60320 0.60320 0.19040 1.00000
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