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Tb2EuS4

Alexandria ALEX

Alex-ID: agm005257040 · Space group: I-42d (#122)

Basic Information

Formula
Tb2EuS4
Alex-ID
agm005257040
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
302.85
ų
Cell a
7.3274
Å
Cell b
7.3274
Å
Cell c
7.3274
Å
α angle
109.34
°
β angle
109.34
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2EuS4
Tb
4.00 · 28.6%
Eu
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.4646
eV/atom
Corrected total energy
-106.6019
eV
Raw total energy
-101.2942
eV

Electronic Structure

Indirect band gap
0.2631
eV
Direct band gap
0.2742
eV
DOS at Fermi level
10.0754
Total magnetisation
14.0013
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Tb2S3 EuS

Computed at

2023-05-06 20:46:01.866479

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: agm005257040).

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 agm005257040
data_agm005257040
_cell_length_a     7.32740
_cell_length_b     7.32740
_cell_length_c     7.32740
_cell_angle_alpha  109.34442
_cell_angle_beta   109.34442
_cell_angle_gamma  109.72512
_cell_volume       302.84567
_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 0.12500 0.25025 0.62525 1.00000
  Tb2 Tb 0.74975 0.37500 0.87475 1.00000
  Tb3 Tb 0.62500 0.49975 0.37475 1.00000
  Tb4 Tb 0.50025 0.87500 0.12525 1.00000
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Eu2 Eu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.38575 0.13394 0.40015 1.00000
  S2 S 0.38394 0.13575 0.90015 1.00000
  S3 S 0.51621 0.61606 0.75181 1.00000
  S4 S 0.86606 0.26621 0.25181 1.00000
  S5 S 0.23560 0.48379 0.09985 1.00000
  S6 S 0.86425 0.76440 0.24819 1.00000
  S7 S 0.01440 0.61425 0.74819 1.00000
  S8 S 0.73379 0.98560 0.59985 1.00000
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