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Ba7AcRh3

Alexandria ALEX

Alex-ID: agm005990440 · Space group: Cm (#8)

Basic Information

Formula
Ba7AcRh3
Alex-ID
agm005990440
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
516.61
ų
Cell a
8.9771
Å
Cell b
8.9459
Å
Cell c
8.6863
Å
α angle
74.76
°
β angle
58.89
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7AcRh3
Ba
7.00 · 63.6%
Ac
1.00 · 9.1%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.2468
eV/atom
Corrected total energy
-42.3363
eV
Raw total energy
-42.3363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
8.6822
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB3C7_334_spg8

Decomposition

Ba4Rh AcRh2 AcRh

Computed at

2023-08-12 11:04:41.779860

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: agm005990440).

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 agm005990440
data_agm005990440
_cell_length_a     8.97714
_cell_length_b     8.94589
_cell_length_c     8.68629
_cell_angle_alpha  74.75910
_cell_angle_beta   58.88606
_cell_angle_gamma  59.88438
_cell_volume       516.60577
_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 0.35141 0.91860 0.37858 1.00000
  Ba2 Ba 0.28727 0.58869 0.83678 1.00000
  Ba3 Ba 0.85267 0.91570 0.37895 1.00000
  Ba4 Ba 0.28214 0.08055 0.84200 1.00000
  Ba5 Ba 0.79531 0.08055 0.84200 1.00000
  Ba6 Ba 0.34491 0.42795 0.36860 1.00000
  Ba7 Ba 0.85853 0.42795 0.36860 1.00000
  Ac1 Ac 0.80440 0.58414 0.80705 1.00000
  Rh1 Rh 0.06046 0.26433 0.61476 1.00000
  Rh2 Rh 0.57700 0.74704 0.61573 1.00000
  Rh3 Rh 0.06023 0.74704 0.61573 1.00000
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