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Tb4GaPS2

Alexandria ALEX

Alex-ID: agm004860144 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb4GaPS2
Alex-ID
agm004860144
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.21
ų
Cell a
3.9593
Å
Cell b
7.0160
Å
Cell c
7.0078
Å
α angle
71.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4GaPS2
Tb
4.00 · 50.0%
Ga
1.00 · 12.5%
P
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-1.7133
eV/atom
Corrected total energy
-48.9296
eV
Raw total energy
-47.6027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0757
eV
DOS at Fermi level
2.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb3PS2 TbGa

Computed at

2022-07-19 08:49:00.640614

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: agm004860144).

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 agm004860144
data_agm004860144
_cell_length_a     3.95929
_cell_length_b     7.01596
_cell_length_c     7.00776
_cell_angle_alpha  71.14190
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       184.21397
_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 0.00000 0.75459 0.74291 1.00000
  Tb2 Tb 1.00000 0.24541 0.25709 1.00000
  Tb3 Tb 0.50000 0.74552 0.25511 1.00000
  Tb4 Tb 0.50000 0.25448 0.74489 1.00000
  Ga1 Ga 0.50000 0.50000 1.00000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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