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Ac3GaRh3

Alexandria ALEX

Alex-ID: agm005942003 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3GaRh3
Alex-ID
agm005942003
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.54
ų
Cell a
4.2199
Å
Cell b
6.0334
Å
Cell c
14.6540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3GaRh3
Ac
6.00 · 42.9%
Ga
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.6997
eV/atom
Corrected total energy
-84.6137
eV
Raw total energy
-84.6137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_63_spg63

Decomposition

AcGaRh AcRh

Computed at

2023-08-05 07:24:51.892878

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: agm005942003).

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 agm005942003
data_agm005942003
_cell_length_a     4.21993
_cell_length_b     6.03343
_cell_length_c     14.65396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.46972
_cell_volume       349.54116
_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 0.20809 0.41619 0.89358 1.00000
  Ac2 Ac 0.79191 0.58381 0.10642 1.00000
  Ac3 Ac 0.20809 0.41619 0.60642 1.00000
  Ac4 Ac 0.79191 0.58381 0.39358 1.00000
  Ac5 Ac 0.47994 0.95988 0.75000 1.00000
  Ac6 Ac 0.52006 0.04012 0.25000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.92794 0.85587 0.91464 1.00000
  Rh2 Rh 0.07206 0.14413 0.08536 1.00000
  Rh3 Rh 0.92794 0.85587 0.58536 1.00000
  Rh4 Rh 0.07206 0.14413 0.41464 1.00000
  Rh5 Rh 0.76292 0.52584 0.75000 1.00000
  Rh6 Rh 0.23708 0.47416 0.25000 1.00000
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