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SrAc3Rh2

Alexandria ALEX

Alex-ID: agm016795145 · Space group: C2/m (#12)

Basic Information

Formula
SrAc3Rh2
Alex-ID
agm016795145
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.19
ų
Cell a
8.1786
Å
Cell b
8.1786
Å
Cell c
15.0794
Å
α angle
62.90
°
β angle
117.10
°
γ angle
149.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc3Rh2
Sr
2.00 · 16.7%
Ac
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.4871
eV/atom
Corrected total energy
-63.2811
eV
Raw total energy
-63.2811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
9.8448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1850_spg12

Decomposition

Ac3Rh2 Sr

Computed at

2025-04-14 09:33:45

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: agm016795145).

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 agm016795145
data_agm016795145
_cell_length_a     8.17863
_cell_length_b     8.17863
_cell_length_c     15.07937
_cell_angle_alpha  62.89760
_cell_angle_beta   117.10240
_cell_angle_gamma  149.35234
_cell_volume       453.18871
_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
  Sr1 Sr 0.87085 0.12915 0.26703 1.00000
  Sr2 Sr 0.12915 0.87085 0.73297 1.00000
  Ac1 Ac 0.13667 0.86333 0.23310 1.00000
  Ac2 Ac 0.86333 0.13667 0.76690 1.00000
  Ac3 Ac 0.36433 0.63567 0.01477 1.00000
  Ac4 Ac 0.63567 0.36433 0.98523 1.00000
  Ac5 Ac 0.63706 0.36294 0.48541 1.00000
  Ac6 Ac 0.36294 0.63706 0.51459 1.00000
  Rh1 Rh 0.24334 0.75666 0.11847 1.00000
  Rh2 Rh 0.75666 0.24334 0.88153 1.00000
  Rh3 Rh 0.74690 0.25310 0.37583 1.00000
  Rh4 Rh 0.25310 0.74690 0.62417 1.00000
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