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BaNaNdS3

Alexandria ALEX

Alex-ID: agm005035336 · Space group: P2_1/m (#11)

Basic Information

Formula
BaNaNdS3
Alex-ID
agm005035336
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.14
ų
Cell a
4.2891
Å
Cell b
8.8100
Å
Cell c
9.2305
Å
α angle
104.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaNdS3
Ba
2.00 · 16.7%
Na
2.00 · 16.7%
Nd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-2.0815
eV/atom
Corrected total energy
-65.7704
eV
Raw total energy
-61.7897
eV

Electronic Structure

Indirect band gap
1.8184
eV
Direct band gap
1.8184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

NaNdS2 BaS

Computed at

2022-07-06 06:04:42.223205

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: agm005035336).

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 agm005035336
data_agm005035336
_cell_length_a     4.28907
_cell_length_b     8.81003
_cell_length_c     9.23046
_cell_angle_alpha  104.84837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.14280
_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 0.25000 0.20423 0.23512 1.00000
  Ba2 Ba 0.75000 0.79577 0.76488 1.00000
  Na1 Na 0.25000 0.08968 0.58407 1.00000
  Na2 Na 0.75000 0.91032 0.41593 1.00000
  Nd1 Nd 0.25000 0.67021 0.16192 1.00000
  Nd2 Nd 0.75000 0.32979 0.83808 1.00000
  S1 S 0.75000 0.88053 0.12576 1.00000
  S2 S 0.25000 0.11947 0.87424 1.00000
  S3 S 0.25000 0.76696 0.48501 1.00000
  S4 S 0.75000 0.23304 0.51499 1.00000
  S5 S 0.75000 0.44842 0.15707 1.00000
  S6 S 0.25000 0.55158 0.84293 1.00000
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