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BaCa3S4

Alexandria ALEX

Alex-ID: agm006049865 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaCa3S4
Alex-ID
agm006049865
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
409.11
ų
Cell a
4.1450
Å
Cell b
4.1450
Å
Cell c
27.4956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3S4
S
8.00 · 50.0%
Ca
6.00 · 37.5%
Ba
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-2.4261
eV/atom
Corrected total energy
-87.6945
eV
Raw total energy
-82.3868
eV

Electronic Structure

Indirect band gap
2.1239
eV
Direct band gap
2.8227
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

CaS BaS

Computed at

2023-10-06 10:40:24.089289

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: agm006049865).

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 agm006049865
data_agm006049865
_cell_length_a     4.14500
_cell_length_b     4.14500
_cell_length_c     27.49555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       409.11145
_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
  S1 S 0.66667 0.33333 0.94107 1.00000
  S2 S 0.33333 0.66667 0.05893 1.00000
  S3 S 0.33333 0.66667 0.44107 1.00000
  S4 S 0.66667 0.33333 0.55893 1.00000
  S5 S 1.00000 1.00000 0.82357 1.00000
  S6 S 0.00000 0.00000 0.17643 1.00000
  S7 S 1.00000 1.00000 0.32357 1.00000
  S8 S 0.00000 0.00000 0.67643 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.33333 0.66667 0.88212 1.00000
  Ca4 Ca 0.66667 0.33333 0.11788 1.00000
  Ca5 Ca 0.66667 0.33333 0.38212 1.00000
  Ca6 Ca 0.33333 0.66667 0.61788 1.00000
  Ba1 Ba 0.66667 0.33333 0.75000 1.00000
  Ba2 Ba 0.33333 0.66667 0.25000 1.00000
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