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Tb2Pa3S8

Alexandria ALEX

Alex-ID: agm005641453 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Pa3S8
Alex-ID
agm005641453
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
295.55
ų
Cell a
4.7601
Å
Cell b
9.3699
Å
Cell c
8.1138
Å
α angle
125.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pa3S8
Tb
2.00 · 15.4%
Pa
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-2.1085
eV/atom
Corrected total energy
-98.1909
eV
Raw total energy
-92.8832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.5413
Total magnetisation
1.7870
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pa2S3 Tb2S3 PaS2

Computed at

2023-06-16 11:33:11.998543

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: agm005641453).

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 agm005641453
data_agm005641453
_cell_length_a     4.76009
_cell_length_b     9.36986
_cell_length_c     8.11380
_cell_angle_alpha  125.24475
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00001
_cell_volume       295.55096
_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
  Tb1 Tb 0.50000 0.27074 0.54139 1.00000
  Tb2 Tb 0.50000 0.72926 0.45861 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 1.00000 0.26628 0.99998 1.00000
  Pa3 Pa 0.00000 0.73372 0.00002 1.00000
  S1 S 0.00000 0.62545 0.25104 1.00000
  S2 S 1.00000 0.37455 0.74896 1.00000
  S3 S 1.00000 0.11471 0.22952 1.00000
  S4 S 0.00000 0.88529 0.77048 1.00000
  S5 S 0.50000 0.63860 0.75779 1.00000
  S6 S 0.50000 0.11921 0.75775 1.00000
  S7 S 0.50000 0.88079 0.24225 1.00000
  S8 S 0.50000 0.36140 0.24221 1.00000
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