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Tb4Y4S4O7

Alexandria ALEX

Alex-ID: agm018012452 · Space group: Cm (#8)

Basic Information

Formula
Tb4Y4S4O7
Alex-ID
agm018012452
Elements
4
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
336.00
ų
Cell a
7.6485
Å
Cell b
7.6485
Å
Cell c
9.3710
Å
α angle
52.27
°
β angle
127.73
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y4S4O7
Tb
4.00 · 21.1%
Y
4.00 · 21.1%
S
4.00 · 21.1%
O
7.00 · 36.8%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-3.4274
eV/atom
Corrected total energy
-160.7199
eV
Raw total energy
-153.1500
eV

Electronic Structure

Indirect band gap
0.8492
eV
Direct band gap
0.9477
eV
DOS at Fermi level
-0.1743
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B4C4D7_0_spg8

Decomposition

Y2SO2 Y4S3 Y2O3 Tb2SO2

Computed at

2025-01-06 19:36:50

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: agm018012452).

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 agm018012452
data_agm018012452
_cell_length_a     7.64846
_cell_length_b     7.64846
_cell_length_c     9.37097
_cell_angle_alpha  52.27131
_cell_angle_beta   127.72869
_cell_angle_gamma  119.96667
_cell_volume       336.00010
_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 0.19600 0.30283 0.66677 1.00000
  Tb2 Tb 0.69717 0.80400 0.66677 1.00000
  Tb3 Tb 0.70159 0.29841 0.16674 1.00000
  Tb4 Tb 0.19620 0.80380 0.16629 1.00000
  Y1 Y 0.81254 0.18746 0.83345 1.00000
  Y2 Y 0.30834 0.69166 0.82607 1.00000
  Y3 Y 0.81889 0.69180 0.33704 1.00000
  Y4 Y 0.30820 0.18111 0.33704 1.00000
  S1 S 0.01071 0.49618 0.00088 1.00000
  S2 S 0.50382 0.98929 0.00088 1.00000
  S3 S 0.50364 0.49636 0.49719 1.00000
  S4 S 0.00447 0.99553 0.50144 1.00000
  O1 O 0.98705 0.01295 0.83406 1.00000
  O2 O 0.48717 0.51283 0.83901 1.00000
  O3 O 0.48658 0.02169 0.33004 1.00000
  O4 O 0.97831 0.51342 0.33004 1.00000
  O5 O 0.02274 0.47527 0.66676 1.00000
  O6 O 0.52473 0.97726 0.66676 1.00000
  O7 O 0.02289 0.97711 0.16599 1.00000
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