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NaMgSbS3

Alexandria ALEX

Alex-ID: agm005035303 · Space group: P2_1/m (#11)

Basic Information

Formula
NaMgSbS3
Alex-ID
agm005035303
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.70
ų
Cell a
3.9552
Å
Cell b
10.6504
Å
Cell c
8.0775
Å
α angle
97.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgSbS3
Na
2.00 · 16.7%
Mg
2.00 · 16.7%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.2081
eV/atom
Corrected total energy
-53.3342
eV
Raw total energy
-49.3535
eV

Electronic Structure

Indirect band gap
1.8305
eV
Direct band gap
1.9377
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_614_spg11

Decomposition

NaSbS2 MgS

Computed at

2022-07-06 06:00:48.145340

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: agm005035303).

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 agm005035303
data_agm005035303
_cell_length_a     3.95517
_cell_length_b     10.65043
_cell_length_c     8.07755
_cell_angle_alpha  97.03778
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.69733
_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
  Na1 Na 0.25000 0.25293 0.25094 1.00000
  Na2 Na 0.75000 0.74707 0.74906 1.00000
  Mg1 Mg 0.25000 0.09127 0.61174 1.00000
  Mg2 Mg 0.75000 0.90873 0.38826 1.00000
  Sb1 Sb 0.25000 0.63657 0.14126 1.00000
  Sb2 Sb 0.75000 0.36343 0.85874 1.00000
  S1 S 0.75000 0.80050 0.10178 1.00000
  S2 S 0.25000 0.19950 0.89822 1.00000
  S3 S 0.25000 0.85681 0.54991 1.00000
  S4 S 0.75000 0.14319 0.45009 1.00000
  S5 S 0.75000 0.43500 0.15924 1.00000
  S6 S 0.25000 0.56500 0.84076 1.00000
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