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Ac3(GaRh2)2

Alexandria ALEX

Alex-ID: agm005647851 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(GaRh2)2
Alex-ID
agm005647851
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.14
ų
Cell a
4.2634
Å
Cell b
5.8528
Å
Cell c
8.9633
Å
α angle
97.68
°
β angle
90.00
°
γ angle
111.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(GaRh2)2
Ac
3.00 · 33.3%
Ga
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.7352
eV/atom
Corrected total energy
-54.4061
eV
Raw total energy
-54.4061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Ac(GaRh)2 AcRh

Computed at

2023-06-27 00:56:15.676716

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: agm005647851).

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 agm005647851
data_agm005647851
_cell_length_a     4.26341
_cell_length_b     5.85280
_cell_length_c     8.96325
_cell_angle_alpha  97.68458
_cell_angle_beta   89.99997
_cell_angle_gamma  111.35964
_cell_volume       206.13787
_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 0.37950 0.75899 0.62020 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.62050 0.24101 0.37980 1.00000
  Ga1 Ga 0.31858 0.63716 0.20793 1.00000
  Ga2 Ga 0.68142 0.36284 0.79207 1.00000
  Rh1 Rh 0.71710 0.43420 0.08883 1.00000
  Rh2 Rh 0.09457 0.18913 0.64206 1.00000
  Rh3 Rh 0.90543 0.81087 0.35794 1.00000
  Rh4 Rh 0.28290 0.56580 0.91117 1.00000
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