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BaNaCa4

Alexandria ALEX

Alex-ID: agm003754249 · Space group: P2/m (#10)

Basic Information

Formula
BaNaCa4
Alex-ID
agm003754249
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
530.01
ų
Cell a
6.1865
Å
Cell b
11.7914
Å
Cell c
11.5679
Å
α angle
141.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaCa4
Ba
2.00 · 16.7%
Na
2.00 · 16.7%
Ca
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-21.8335
eV
Raw total energy
-21.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2458
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1174_spg10

Decomposition

BaNa Ca

Computed at

2022-04-18 17:12:42.274438

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: agm003754249).

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 agm003754249
data_agm003754249
_cell_length_a     6.18649
_cell_length_b     11.79144
_cell_length_c     11.56789
_cell_angle_alpha  141.09130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.00596
_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 0.50003 0.25000 0.75000 1.00000
  Ba2 Ba 0.49997 0.75000 0.25000 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50001 0.71543 0.55758 1.00000
  Ca2 Ca 0.50001 0.78457 0.94242 1.00000
  Ca3 Ca 0.00022 0.01528 0.33576 1.00000
  Ca4 Ca 0.00022 0.48472 0.16424 1.00000
  Ca5 Ca 0.99978 0.98472 0.66424 1.00000
  Ca6 Ca 0.99978 0.51528 0.83576 1.00000
  Ca7 Ca 0.49999 0.21543 0.05758 1.00000
  Ca8 Ca 0.49999 0.28457 0.44242 1.00000
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