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AcThRh2

Alexandria ALEX

Alex-ID: agm005690122 · Space group: P2/c (#13)

Basic Information

Formula
AcThRh2
Alex-ID
agm005690122
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
394.39
ų
Cell a
5.8364
Å
Cell b
5.9082
Å
Cell c
11.6633
Å
α angle
90.00
°
β angle
101.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcThRh2
Ac
4.00 · 25.0%
Th
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.7913
eV/atom
Corrected total energy
-117.5964
eV
Raw total energy
-117.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
10.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

ThRh AcRh

Computed at

2023-07-13 09:32:51.106030

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: agm005690122).

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 agm005690122
data_agm005690122
_cell_length_a     5.83641
_cell_length_b     5.90822
_cell_length_c     11.66334
_cell_angle_alpha  90.00000
_cell_angle_beta   101.30029
_cell_angle_gamma  90.00000
_cell_volume       394.38796
_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
  Ac1 Ac 0.95327 0.64511 0.63938 1.00000
  Ac2 Ac 0.04673 0.35489 0.36062 1.00000
  Ac3 Ac 0.54673 0.64511 0.86062 1.00000
  Ac4 Ac 0.45327 0.35489 0.13938 1.00000
  Th1 Th 0.54745 0.85584 0.36470 1.00000
  Th2 Th 0.45255 0.14416 0.63530 1.00000
  Th3 Th 0.95255 0.85584 0.13530 1.00000
  Th4 Th 0.04745 0.14416 0.86470 1.00000
  Rh1 Rh 0.93107 0.33657 0.08198 1.00000
  Rh2 Rh 0.06893 0.66343 0.91802 1.00000
  Rh3 Rh 0.56893 0.33657 0.41802 1.00000
  Rh4 Rh 0.43107 0.66343 0.58198 1.00000
  Rh5 Rh 0.55887 0.14024 0.89397 1.00000
  Rh6 Rh 0.44113 0.85976 0.10603 1.00000
  Rh7 Rh 0.94113 0.14024 0.60603 1.00000
  Rh8 Rh 0.05887 0.85976 0.39397 1.00000
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