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Ba3NaCa3

Alexandria ALEX

Alex-ID: agm005992701 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3NaCa3
Alex-ID
agm005992701
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
757.97
ų
Cell a
8.0853
Å
Cell b
8.0853
Å
Cell c
11.8682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
77.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaCa3
Ba
6.00 · 42.9%
Na
2.00 · 14.3%
Ca
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
0.1677
eV/atom
Corrected total energy
-23.8396
eV
Raw total energy
-23.8396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
20.4636
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C3_495_spg12

Decomposition

Ba BaNa Ca

Computed at

2023-08-06 10:03:50.504305

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: agm005992701).

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 agm005992701
data_agm005992701
_cell_length_a     8.08528
_cell_length_b     8.08527
_cell_length_c     11.86823
_cell_angle_alpha  89.99930
_cell_angle_beta   89.99929
_cell_angle_gamma  77.67578
_cell_volume       757.96689
_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 0.99998 0.99998 0.76205 1.00000
  Ba2 Ba 0.49998 0.00008 0.24234 1.00000
  Ba3 Ba 0.00007 0.49998 0.24234 1.00000
  Ba4 Ba 0.50002 0.99992 0.75766 1.00000
  Ba5 Ba 0.99993 0.50002 0.75766 1.00000
  Ba6 Ba 0.00002 0.00002 0.23795 1.00000
  Na1 Na 0.21940 0.21940 0.99995 1.00000
  Na2 Na 0.78060 0.78060 0.00005 1.00000
  Ca1 Ca 0.21106 0.21106 0.50001 1.00000
  Ca2 Ca 0.29962 0.70038 0.50000 1.00000
  Ca3 Ca 0.70038 0.29962 0.50000 1.00000
  Ca4 Ca 0.30591 0.69409 0.00000 1.00000
  Ca5 Ca 0.69409 0.30591 1.00000 1.00000
  Ca6 Ca 0.78894 0.78894 0.49999 1.00000
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