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Ac4Ga3Rh5

Alexandria ALEX

Alex-ID: agm003382811 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Ga3Rh5
Alex-ID
agm003382811
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.92
ų
Cell a
4.6117
Å
Cell b
9.1576
Å
Cell c
7.3141
Å
α angle
79.51
°
β angle
71.62
°
γ angle
75.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ga3Rh5
Ac
4.00 · 33.3%
Ga
3.00 · 25.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-0.6042
eV/atom
Corrected total energy
-69.5298
eV
Raw total energy
-69.5298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.4925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_81_spg12

Decomposition

Ac(GaRh)2 AcGaRh AcRh

Computed at

2022-02-12 04:48:00.259851

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: agm003382811).

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 agm003382811
data_agm003382811
_cell_length_a     4.61175
_cell_length_b     9.15760
_cell_length_c     7.31408
_cell_angle_alpha  79.51228
_cell_angle_beta   71.62320
_cell_angle_gamma  75.41602
_cell_volume       281.91774
_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 0.95239 0.21400 0.88123 1.00000
  Ac2 Ac 0.29914 0.82839 0.57334 1.00000
  Ac3 Ac 0.70086 0.17161 0.42666 1.00000
  Ac4 Ac 0.04761 0.78600 0.11877 1.00000
  Ga1 Ga 0.32236 0.49125 0.86402 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.67764 0.50875 0.13598 1.00000
  Rh1 Rh 0.60978 0.96583 0.81461 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.22200 0.35589 0.20011 1.00000
  Rh4 Rh 0.77800 0.64411 0.79989 1.00000
  Rh5 Rh 0.39022 0.03417 0.18539 1.00000
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