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Tb(PmS)4

Alexandria ALEX

Alex-ID: agm006034331 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Tb(PmS)4
Alex-ID
agm006034331
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
224.69
ų
Cell a
6.9033
Å
Cell b
6.9033
Å
Cell c
6.9033
Å
α angle
99.72
°
β angle
99.72
°
γ angle
131.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmS)4
Tb
1.00 · 11.1%
Pm
4.00 · 44.4%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-2.0772
eV/atom
Corrected total energy
-58.8390
eV
Raw total energy
-56.1852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

TbPm4S5 Tb5Pm3 Pm

Computed at

2023-08-13 14:50:18.264809

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: agm006034331).

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 agm006034331
data_agm006034331
_cell_length_a     6.90329
_cell_length_b     6.90329
_cell_length_c     6.90329
_cell_angle_alpha  99.71778
_cell_angle_beta   99.71778
_cell_angle_gamma  131.48389
_cell_volume       224.69137
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.80301 0.60157 0.40457 1.00000
  Pm2 Pm 0.19699 0.39843 0.59543 1.00000
  Pm3 Pm 0.60157 0.19699 0.79856 1.00000
  Pm4 Pm 0.39843 0.80301 0.20144 1.00000
  S1 S 0.70359 0.90218 0.60577 1.00000
  S2 S 0.29641 0.09782 0.39423 1.00000
  S3 S 0.90218 0.29641 0.19858 1.00000
  S4 S 0.09782 0.70359 0.80142 1.00000
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