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Ba4NaRh2

Alexandria ALEX

Alex-ID: agm096466962 · Space group: P2/m (#10)

Basic Information

Formula
Ba4NaRh2
Alex-ID
agm096466962
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
322.13
ų
Cell a
4.5741
Å
Cell b
8.7816
Å
Cell c
8.0207
Å
α angle
90.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NaRh2
Ba
4.00 · 57.1%
Na
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.0816
eV/atom
Corrected total energy
-24.2844
eV
Raw total energy
-24.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Ba3NaRh BaRh

Computed at

2025-04-11 10:03:21

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: agm096466962).

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 agm096466962
data_agm096466962
_cell_length_a     4.57407
_cell_length_b     8.78164
_cell_length_c     8.02075
_cell_angle_alpha  90.93983
_cell_angle_beta   90.00073
_cell_angle_gamma  89.99825
_cell_volume       322.13297
_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 0.50001 0.82206 0.16816 1.00000
  Ba2 Ba 0.00002 0.80906 0.65800 1.00000
  Ba3 Ba 0.99998 0.19112 0.34178 1.00000
  Ba4 Ba 0.49999 0.17764 0.83227 1.00000
  Na1 Na 0.00001 0.50036 0.99979 1.00000
  Rh1 Rh 0.00000 0.99953 0.00005 1.00000
  Rh2 Rh 0.49999 0.00023 0.49995 1.00000
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