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Ba4Na5Cu2

Alexandria ALEX

Alex-ID: agm005683051 · Space group: P2/m (#10)

Basic Information

Formula
Ba4Na5Cu2
Alex-ID
agm005683051
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
463.82
ų
Cell a
4.3185
Å
Cell b
9.5057
Å
Cell c
11.3783
Å
α angle
96.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na5Cu2
Ba
4.00 · 36.4%
Na
5.00 · 45.5%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-22.3662
eV
Raw total energy
-22.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ba6Na23Cu BaNa BaCu

Computed at

2023-06-22 05:06:44.251170

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: agm005683051).

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 agm005683051
data_agm005683051
_cell_length_a     4.31846
_cell_length_b     9.50574
_cell_length_c     11.37826
_cell_angle_alpha  96.77031
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.82289
_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 0.50000 0.79061 0.55673 1.00000
  Ba2 Ba 0.50000 0.16235 0.82290 1.00000
  Ba3 Ba 0.50000 0.20939 0.44327 1.00000
  Ba4 Ba 0.50000 0.83765 0.17710 1.00000
  Na1 Na 0.00000 0.53751 0.31905 1.00000
  Na2 Na 0.00000 0.18258 0.13618 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 1.00000 0.81742 0.86382 1.00000
  Na5 Na 1.00000 0.46249 0.68095 1.00000
  Cu1 Cu 0.00000 0.05501 0.60734 1.00000
  Cu2 Cu 1.00000 0.94499 0.39266 1.00000
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