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Ba3NaHRh

Alexandria ALEX

Alex-ID: agm007011240 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba3NaHRh
Alex-ID
agm007011240
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
470.41
ų
Cell a
4.5619
Å
Cell b
9.0609
Å
Cell c
12.0792
Å
α angle
109.59
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaHRh
Ba
6.00 · 50.0%
Na
2.00 · 16.7%
H
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.2268
eV/atom
Corrected total energy
-38.0790
eV
Raw total energy
-38.0790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
5.5461
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Ba4Rh Ba2H2Rh Ba3Na3Rh Ba2H4Rh

Computed at

2024-03-16 11:45:26.313584

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: agm007011240).

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 agm007011240
data_agm007011240
_cell_length_a     4.56192
_cell_length_b     9.06092
_cell_length_c     12.07917
_cell_angle_alpha  109.58612
_cell_angle_beta   89.99981
_cell_angle_gamma  89.99448
_cell_volume       470.40530
_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 0.74992 0.92692 0.17286 1.00000
  Ba2 Ba 0.25008 0.07308 0.82714 1.00000
  Ba3 Ba 0.24994 0.79541 0.41341 1.00000
  Ba4 Ba 0.75006 0.20459 0.58659 1.00000
  Ba5 Ba 0.75019 0.43720 0.12208 1.00000
  Ba6 Ba 0.24981 0.56280 0.87792 1.00000
  Na1 Na 0.25064 0.34211 0.36584 1.00000
  Na2 Na 0.74936 0.65789 0.63416 1.00000
  H1 H 0.25003 0.06501 0.59740 1.00000
  H2 H 0.74997 0.93499 0.40260 1.00000
  Rh1 Rh 0.24993 0.69026 0.15259 1.00000
  Rh2 Rh 0.75007 0.30974 0.84741 1.00000
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