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TbPm2YS4

Alexandria ALEX

Alex-ID: agm040721606 · Space group: Imma (#74)

Basic Information

Formula
TbPm2YS4
Alex-ID
agm040721606
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
356.40
ų
Cell a
7.9583
Å
Cell b
7.9583
Å
Cell c
7.9583
Å
α angle
120.04
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2YS4
Tb
2.00 · 12.5%
Pm
4.00 · 25.0%
Y
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-2.3489
eV/atom
Corrected total energy
-111.7955
eV
Raw total energy
-106.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.5910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tb2Y3S5 Tb4PmS5 Pm4YS5

Computed at

2025-03-13 01:27:21

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: agm040721606).

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 agm040721606
data_agm040721606
_cell_length_a     7.95826
_cell_length_b     7.95826
_cell_length_c     7.95826
_cell_angle_alpha  120.03571
_cell_angle_beta   119.96674
_cell_angle_gamma  89.99789
_cell_volume       356.39501
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25390 0.26097 0.50706 1.00000
  S2 S 0.25390 0.74684 0.99294 1.00000
  S3 S 0.74610 0.25316 0.00706 1.00000
  S4 S 0.74610 0.73903 0.49294 1.00000
  S5 S 0.73871 0.74648 0.99223 1.00000
  S6 S 0.25425 0.74648 0.50777 1.00000
  S7 S 0.74575 0.25352 0.49223 1.00000
  S8 S 0.26129 0.25352 0.00777 1.00000
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