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Ba7(NaRh)2

Alexandria ALEX

Alex-ID: agm005570041 · Space group: Imm2 (#44)

Basic Information

Formula
Ba7(NaRh)2
Alex-ID
agm005570041
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
512.31
ų
Cell a
4.2610
Å
Cell b
11.5940
Å
Cell c
11.5940
Å
α angle
66.47
°
β angle
79.41
°
γ angle
79.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7(NaRh)2
Ba
7.00 · 63.6%
Na
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-31.7723
eV
Raw total energy
-31.7723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
8.4214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_487_spg44

Decomposition

Ba4Rh Ba3NaRh Ba3Na3Rh

Computed at

2023-06-04 19:43:43.111962

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: agm005570041).

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 agm005570041
data_agm005570041
_cell_length_a     4.26103
_cell_length_b     11.59400
_cell_length_c     11.59400
_cell_angle_alpha  66.46967
_cell_angle_beta   79.41117
_cell_angle_gamma  79.41116
_cell_volume       512.31404
_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 0.85248 0.05396 0.24108 1.00000
  Ba2 Ba 0.85026 0.41113 0.88835 1.00000
  Ba3 Ba 0.50000 0.08639 0.91361 1.00000
  Ba4 Ba 0.68671 0.39648 0.23010 1.00000
  Ba5 Ba 0.31329 0.76990 0.60352 1.00000
  Ba6 Ba 0.14752 0.75892 0.94604 1.00000
  Ba7 Ba 0.14974 0.11165 0.58887 1.00000
  Na1 Na 0.00000 0.67248 0.32752 1.00000
  Na2 Na 0.50000 0.42750 0.57250 1.00000
  Rh1 Rh 0.67859 0.90414 0.73868 1.00000
  Rh2 Rh 0.32141 0.26132 0.09586 1.00000
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