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Sr4Ac2Rh

Alexandria ALEX

Alex-ID: agm017392417 · Space group: C2/m (#12)

Basic Information

Formula
Sr4Ac2Rh
Alex-ID
agm017392417
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.50
ų
Cell a
9.5894
Å
Cell b
9.5894
Å
Cell c
8.4618
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ac2Rh
Sr
4.00 · 57.1%
Ac
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.2180
eV/atom
Corrected total energy
-23.8525
eV
Raw total energy
-23.8525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4839
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C4_1904_spg12

Decomposition

Ac2Rh Sr

Computed at

2025-04-19 07:46:01

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: agm017392417).

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 agm017392417
data_agm017392417
_cell_length_a     9.58938
_cell_length_b     9.58938
_cell_length_c     8.46183
_cell_angle_alpha  77.11002
_cell_angle_beta   102.88998
_cell_angle_gamma  154.38330
_cell_volume       327.49672
_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 0.83753 0.16247 0.92145 1.00000
  Sr2 Sr 0.16247 0.83753 0.07855 1.00000
  Sr3 Sr 0.83374 0.16626 0.41436 1.00000
  Sr4 Sr 0.16626 0.83374 0.58564 1.00000
  Ac1 Ac 0.50079 0.49921 0.26402 1.00000
  Ac2 Ac 0.49921 0.50079 0.73598 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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