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Na3Ca(LaS3)2

Alexandria ALEX

Alex-ID: agm033476912 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ca(LaS3)2
Alex-ID
agm033476912
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.28
ų
Cell a
9.2063
Å
Cell b
9.2063
Å
Cell c
8.1360
Å
α angle
78.98
°
β angle
78.98
°
γ angle
26.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ca(LaS3)2
Na
3.00 · 25.0%
Ca
1.00 · 8.3%
La
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-1.9809
eV/atom
Corrected total energy
-64.3501
eV
Raw total energy
-60.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaS NaLaS2 CaS

Computed at

2024-08-24 23:45:47.608554

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: agm033476912).

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 agm033476912
data_agm033476912
_cell_length_a     9.20632
_cell_length_b     9.20632
_cell_length_c     8.13599
_cell_angle_alpha  78.98274
_cell_angle_beta   78.98274
_cell_angle_gamma  26.46011
_cell_volume       301.27899
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.83618 0.83618 0.33304 1.00000
  Na3 Na 0.16382 0.16382 0.66696 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  La1 La 0.83534 0.83534 0.82579 1.00000
  La2 La 0.16466 0.16466 0.17421 1.00000
  S1 S 0.33697 0.33697 0.58670 1.00000
  S2 S 0.66995 0.66995 0.92655 1.00000
  S3 S 0.66303 0.66303 0.41330 1.00000
  S4 S 0.00267 0.00267 0.26039 1.00000
  S5 S 0.99733 0.99733 0.73961 1.00000
  S6 S 0.33005 0.33005 0.07345 1.00000
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