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Tb2YErS4

Alexandria ALEX

Alex-ID: agm045504891 · Space group: Imma (#74)

Basic Information

Formula
Tb2YErS4
Alex-ID
agm045504891
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
338.16
ų
Cell a
7.8199
Å
Cell b
7.8199
Å
Cell c
7.8199
Å
α angle
119.98
°
β angle
120.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YErS4
Tb
4.00 · 25.0%
Y
2.00 · 12.5%
Er
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-2.3196
eV/atom
Corrected total energy
-110.7140
eV
Raw total energy
-105.4063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.1532
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tb2Y3S5 Tb2Er3S5 Tb4ErS5

Computed at

2025-03-02 03:59:19

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: agm045504891).

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 agm045504891
data_agm045504891
_cell_length_a     7.81985
_cell_length_b     7.81985
_cell_length_c     7.81985
_cell_angle_alpha  119.98319
_cell_angle_beta   120.00592
_cell_angle_gamma  90.00943
_cell_volume       338.15531
_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
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25035 0.25474 0.50439 1.00000
  S2 S 0.25035 0.74596 0.99561 1.00000
  S3 S 0.74965 0.25404 0.00439 1.00000
  S4 S 0.74965 0.74526 0.49561 1.00000
  S5 S 0.74710 0.74779 0.99932 1.00000
  S6 S 0.24847 0.74779 0.50068 1.00000
  S7 S 0.75153 0.25221 0.49932 1.00000
  S8 S 0.25290 0.25221 0.00068 1.00000
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