Navigation

HEAS Data Platform · Materials Science Database

Ca2TbPaS6

Alexandria ALEX

Alex-ID: agm004960099 · Space group: R3 (#146)

Basic Information

Formula
Ca2TbPaS6
Alex-ID
agm004960099
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
262.33
ų
Cell a
6.9992
Å
Cell b
6.9991
Å
Cell c
7.3869
Å
α angle
61.72
°
β angle
61.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbPaS6
Ca
2.00 · 20.0%
Tb
1.00 · 10.0%
Pa
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-2.2960
eV/atom
Corrected total energy
-65.8600
eV
Raw total energy
-61.8792
eV

Electronic Structure

Indirect band gap
2.0491
eV
Direct band gap
2.0541
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ca(PaS3)2 Tb2S3 CaS

Computed at

2022-08-02 21:14:31.870957

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: agm004960099).

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 agm004960099
data_agm004960099
_cell_length_a     6.99921
_cell_length_b     6.99908
_cell_length_c     7.38686
_cell_angle_alpha  61.72133
_cell_angle_beta   61.72061
_cell_angle_gamma  59.99930
_cell_volume       262.33265
_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
  Ca1 Ca 0.52431 0.52430 0.42707 1.00000
  Ca2 Ca 0.01997 0.02001 0.94005 1.00000
  Tb1 Tb 0.81713 0.81714 0.54855 1.00000
  Pa1 Pa 0.32155 0.32149 0.03545 1.00000
  S1 S 0.59212 0.19894 0.25801 1.00000
  S2 S 0.19894 0.95093 0.25803 1.00000
  S3 S 0.95095 0.59209 0.25803 1.00000
  S4 S 0.43418 0.69511 0.76334 1.00000
  S5 S 0.69511 0.10736 0.76332 1.00000
  S6 S 0.10734 0.43423 0.76336 1.00000
Get direct link