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BaNa2Y

Alexandria ALEX

Alex-ID: agm002864501 · Space group: I-42d (#122)

Basic Information

Formula
BaNa2Y
Alex-ID
agm002864501
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
333.47
ų
Cell a
9.5381
Å
Cell b
9.5381
Å
Cell c
7.6762
Å
α angle
51.59
°
β angle
51.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2Y
Y
2.00 · 25.0%
Na
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4750
eV/atom
Formation energy
0.4649
eV/atom
Corrected total energy
-18.3286
eV
Raw total energy
-18.3286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.9088
Total magnetisation
0.3888
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

BaNa Na Y

Computed at

2016-12-31 04:22:32

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: agm002864501).

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 agm002864501
data_agm002864501
_cell_length_a     9.53811
_cell_length_b     9.53811
_cell_length_c     7.67616
_cell_angle_alpha  51.59022
_cell_angle_beta   51.59022
_cell_angle_gamma  90.00000
_cell_volume       333.46723
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Na1 Na 0.61146 0.12500 0.25000 1.00000
  Na2 Na 0.13854 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.38854 0.75000 1.00000
  Na4 Na 0.87500 0.86146 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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