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ThAlRh

Alexandria ALEX

Alex-ID: agm005661935 · Space group: Pmma (#51)

Basic Information

Formula
ThAlRh
Alex-ID
agm005661935
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
380.53
ų
Cell a
3.9651
Å
Cell b
7.3271
Å
Cell c
13.0978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlRh
Th
6.00 · 33.3%
Al
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.8444
eV/atom
Corrected total energy
-126.3150
eV
Raw total energy
-126.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.3497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

ThAlRh

Computed at

2023-06-16 21:23:25.542818

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: agm005661935).

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 agm005661935
data_agm005661935
_cell_length_a     3.96511
_cell_length_b     7.32705
_cell_length_c     13.09784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.52572
_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 0.24809 0.95854 1.00000
  Th2 Th 0.00000 0.75191 0.04146 1.00000
  Th3 Th 0.00000 0.24809 0.54146 1.00000
  Th4 Th 0.00000 0.75191 0.45854 1.00000
  Th5 Th 0.00000 0.12347 0.25000 1.00000
  Th6 Th 0.00000 0.87653 0.75000 1.00000
  Al1 Al 0.50000 0.42637 0.13405 1.00000
  Al2 Al 0.50000 0.57363 0.86595 1.00000
  Al3 Al 0.50000 0.42637 0.36595 1.00000
  Al4 Al 0.50000 0.57363 0.63405 1.00000
  Al5 Al 0.50000 0.77249 0.25000 1.00000
  Al6 Al 0.50000 0.22751 0.75000 1.00000
  Rh1 Rh 0.50000 0.06132 0.10401 1.00000
  Rh2 Rh 0.50000 0.93868 0.89599 1.00000
  Rh3 Rh 0.50000 0.06132 0.39599 1.00000
  Rh4 Rh 0.50000 0.93868 0.60401 1.00000
  Rh5 Rh 0.00000 0.54092 0.25000 1.00000
  Rh6 Rh 0.00000 0.45908 0.75000 1.00000
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