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AcGaRh2

Alexandria ALEX

Alex-ID: agm005776324 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AcGaRh2
Alex-ID
agm005776324
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.03
ų
Cell a
4.4029
Å
Cell b
4.3993
Å
Cell c
9.0498
Å
α angle
104.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaRh2
Ac
2.00 · 25.0%
Ga
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.6678
eV/atom
Corrected total energy
-49.0238
eV
Raw total energy
-49.0238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
5.2073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

AcGa2Rh3 AcRh

Computed at

2023-07-12 02:21:46.902215

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: agm005776324).

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 agm005776324
data_agm005776324
_cell_length_a     4.40285
_cell_length_b     4.39930
_cell_length_c     9.04976
_cell_angle_alpha  104.06733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.03205
_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 0.00000 0.85582 0.71163 1.00000
  Ac2 Ac 0.00000 0.14418 0.28837 1.00000
  Ga1 Ga 0.50000 0.57541 0.15082 1.00000
  Ga2 Ga 0.50000 0.42459 0.84918 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.71513 0.43027 1.00000
  Rh4 Rh 0.50000 0.28487 0.56973 1.00000
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