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Ba2NaCa8

Alexandria ALEX

Alex-ID: agm006034278 · Space group: C2/m (#12)

Basic Information

Formula
Ba2NaCa8
Alex-ID
agm006034278
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.27
ų
Cell a
5.6658
Å
Cell b
8.9450
Å
Cell c
10.5705
Å
α angle
104.95
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaCa8
Ba
2.00 · 18.2%
Na
1.00 · 9.1%
Ca
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
0.0485
eV/atom
Corrected total energy
-20.6472
eV
Raw total energy
-20.6472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Ba BaNa Ca

Computed at

2023-09-27 11:36:52

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: agm006034278).

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 agm006034278
data_agm006034278
_cell_length_a     5.66585
_cell_length_b     8.94499
_cell_length_c     10.57050
_cell_angle_alpha  104.95436
_cell_angle_beta   105.54547
_cell_angle_gamma  90.00000
_cell_volume       497.26644
_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 0.22278 0.63971 0.44556 1.00000
  Ba2 Ba 0.77722 0.36029 0.55444 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.58442 0.44004 0.16883 1.00000
  Ca2 Ca 0.32376 0.09467 0.64752 1.00000
  Ca3 Ca 0.13088 0.16175 0.26176 1.00000
  Ca4 Ca 0.04040 0.72198 0.08080 1.00000
  Ca5 Ca 0.86912 0.83825 0.73824 1.00000
  Ca6 Ca 0.67624 0.90533 0.35248 1.00000
  Ca7 Ca 0.41558 0.55996 0.83117 1.00000
  Ca8 Ca 0.95960 0.27802 0.91920 1.00000
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