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BaNaP

Alexandria ALEX

Alex-ID: agm069922835 · Space group: P2_1/m (#11)

Basic Information

Formula
BaNaP
Alex-ID
agm069922835
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
521.27
ų
Cell a
8.0086
Å
Cell b
4.6990
Å
Cell c
13.8519
Å
α angle
90.00
°
β angle
90.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaP
Ba
6.00 · 33.3%
Na
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.7661
eV/atom
Corrected total energy
-65.7006
eV
Raw total energy
-65.7006
eV

Electronic Structure

Indirect band gap
1.0496
eV
Direct band gap
1.0496
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9829_spg11

Decomposition

BaNaP

Computed at

2025-03-05 06:42:29

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: agm069922835).

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 agm069922835
data_agm069922835
_cell_length_a     8.00862
_cell_length_b     4.69896
_cell_length_c     13.85194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.24988
_cell_angle_gamma  90.00000
_cell_volume       521.27424
_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 0.46519 0.75000 0.12180 1.00000
  Ba2 Ba 0.03394 0.25000 0.79128 1.00000
  Ba3 Ba 0.96606 0.75000 0.20872 1.00000
  Ba4 Ba 0.34757 0.75000 0.41584 1.00000
  Ba5 Ba 0.53481 0.25000 0.87820 1.00000
  Ba6 Ba 0.65243 0.25000 0.58416 1.00000
  Na1 Na 0.99993 0.25000 0.41500 1.00000
  Na2 Na 0.13505 0.25000 0.04035 1.00000
  Na3 Na 0.35934 0.75000 0.70414 1.00000
  Na4 Na 0.86495 0.75000 0.95965 1.00000
  Na5 Na 0.64066 0.25000 0.29586 1.00000
  Na6 Na 0.00007 0.75000 0.58500 1.00000
  P1 P 0.24149 0.25000 0.58916 1.00000
  P2 P 0.73967 0.75000 0.74702 1.00000
  P3 P 0.24219 0.75000 0.92235 1.00000
  P4 P 0.75851 0.75000 0.41084 1.00000
  P5 P 0.75781 0.25000 0.07765 1.00000
  P6 P 0.26033 0.25000 0.25298 1.00000
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