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Ac3(SbRh2)2

Alexandria ALEX

Alex-ID: agm005648302 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(SbRh2)2
Alex-ID
agm005648302
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.25
ų
Cell a
4.5413
Å
Cell b
5.9104
Å
Cell c
9.0007
Å
α angle
96.71
°
β angle
90.00
°
γ angle
112.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(SbRh2)2
Ac
3.00 · 33.3%
Sb
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.7731
eV/atom
Corrected total energy
-56.9336
eV
Raw total energy
-56.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_339_spg12

Decomposition

AcSbRh AcRh2

Computed at

2023-06-28 02:00:31.502418

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: agm005648302).

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 agm005648302
data_agm005648302
_cell_length_a     4.54127
_cell_length_b     5.91035
_cell_length_c     9.00065
_cell_angle_alpha  96.71428
_cell_angle_beta   90.00000
_cell_angle_gamma  112.59280
_cell_volume       221.24675
_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 0.37753 0.75506 0.61821 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.62247 0.24494 0.38179 1.00000
  Sb1 Sb 0.32290 0.64580 0.21390 1.00000
  Sb2 Sb 0.67710 0.35420 0.78610 1.00000
  Rh1 Rh 0.72425 0.44850 0.08699 1.00000
  Rh2 Rh 0.08704 0.17408 0.63446 1.00000
  Rh3 Rh 0.91296 0.82592 0.36554 1.00000
  Rh4 Rh 0.27575 0.55150 0.91301 1.00000
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