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Ba3AcRh2

Alexandria ALEX

Alex-ID: agm005692513 · Space group: C2/m (#12)

Basic Information

Formula
Ba3AcRh2
Alex-ID
agm005692513
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.94
ų
Cell a
4.6553
Å
Cell b
9.5673
Å
Cell c
11.6750
Å
α angle
73.11
°
β angle
78.50
°
γ angle
75.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AcRh2
Ba
6.00 · 50.0%
Ac
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.2932
eV/atom
Corrected total energy
-52.6775
eV
Raw total energy
-52.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
6.6299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_82_spg12

Decomposition

Ba4Rh AcRh2 AcRh

Computed at

2023-08-24 13:39:23.819221

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: agm005692513).

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 agm005692513
data_agm005692513
_cell_length_a     4.65527
_cell_length_b     9.56734
_cell_length_c     11.67505
_cell_angle_alpha  73.10560
_cell_angle_beta   78.49998
_cell_angle_gamma  75.91922
_cell_volume       477.93821
_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
  Ba1 Ba 0.05044 0.13951 0.75961 1.00000
  Ba2 Ba 0.94956 0.86049 0.24039 1.00000
  Ba3 Ba 0.66677 0.68851 0.97796 1.00000
  Ba4 Ba 0.33323 0.31149 0.02204 1.00000
  Ba5 Ba 0.77965 0.83741 0.60330 1.00000
  Ba6 Ba 0.22035 0.16259 0.39670 1.00000
  Ac1 Ac 0.42206 0.49251 0.66336 1.00000
  Ac2 Ac 0.57794 0.50749 0.33664 1.00000
  Rh1 Rh 0.86181 0.45621 0.82016 1.00000
  Rh2 Rh 0.13819 0.54379 0.17984 1.00000
  Rh3 Rh 0.60643 0.23031 0.55684 1.00000
  Rh4 Rh 0.39357 0.76969 0.44316 1.00000
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