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Er2Tm3S4

Alexandria ALEX

Alex-ID: agm005693669 · Space group: P-3m1 (#164)

Basic Information

Formula
Er2Tm3S4
Alex-ID
agm005693669
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
196.35
ų
Cell a
3.7983
Å
Cell b
3.7983
Å
Cell c
15.7145
Å
α angle
90.01
°
β angle
89.99
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm3S4
Er
2.00 · 22.2%
Tm
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.0168
eV/atom
Corrected total energy
-57.2008
eV
Raw total energy
-54.5470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4776
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Er4TmS5 ErTm4S5 ErTm15

Computed at

2023-06-30 21:59:41.081898

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: agm005693669).

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 agm005693669
data_agm005693669
_cell_length_a     3.79832
_cell_length_b     3.79832
_cell_length_c     15.71451
_cell_angle_alpha  90.01473
_cell_angle_beta   89.98534
_cell_angle_gamma  119.99471
_cell_volume       196.35311
_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
  Er1 Er 0.66698 0.33302 0.79431 1.00000
  Er2 Er 0.33302 0.66698 0.20569 1.00000
  Tm1 Tm 0.66643 0.33357 0.41180 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33357 0.66643 0.58820 1.00000
  S1 S 0.33349 0.66651 0.89850 1.00000
  S2 S 0.99970 0.00030 0.30683 1.00000
  S3 S 0.00030 0.99970 0.69317 1.00000
  S4 S 0.66651 0.33349 0.10150 1.00000
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