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ThMn3(GaRh2)4

Alexandria ALEX

Alex-ID: agm045028126 · Space group: R-3m (#166)

Basic Information

Formula
ThMn3(GaRh2)4
Alex-ID
agm045028126
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.73
ų
Cell a
15.3113
Å
Cell b
15.3113
Å
Cell c
15.3113
Å
α angle
16.17
°
β angle
16.17
°
γ angle
16.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn3(GaRh2)4
Th
1.00 · 6.3%
Mn
3.00 · 18.8%
Ga
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.6079
eV/atom
Corrected total energy
-115.5856
eV
Raw total energy
-115.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2073
Total magnetisation
12.9648
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

Th2GaRh5 MnGaRh2 MnGa2Rh3 Mn

Computed at

2024-10-23 18:25:18.370799

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: agm045028126).

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 agm045028126
data_agm045028126
_cell_length_a     15.31133
_cell_length_b     15.31133
_cell_length_c     15.31133
_cell_angle_alpha  16.17127
_cell_angle_beta   16.17127
_cell_angle_gamma  16.17127
_cell_volume       242.72961
_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
  Mn1 Mn 0.75679 0.75679 0.75679 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24321 0.24321 0.24321 1.00000
  Ga1 Ga 0.87219 0.87219 0.87219 1.00000
  Ga2 Ga 0.61499 0.61499 0.61499 1.00000
  Ga3 Ga 0.38501 0.38501 0.38501 1.00000
  Ga4 Ga 0.12781 0.12781 0.12781 1.00000
  Rh1 Rh 0.18587 0.18587 0.18587 1.00000
  Rh2 Rh 0.93115 0.93115 0.93115 1.00000
  Rh3 Rh 0.70024 0.70024 0.70024 1.00000
  Rh4 Rh 0.44210 0.44210 0.44210 1.00000
  Rh5 Rh 0.55790 0.55790 0.55790 1.00000
  Rh6 Rh 0.29976 0.29976 0.29976 1.00000
  Rh7 Rh 0.06885 0.06885 0.06885 1.00000
  Rh8 Rh 0.81413 0.81413 0.81413 1.00000
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