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LaTmS14

Alexandria ALEX

Alex-ID: agm068359387 · Space group: P1 (#1)

Basic Information

Formula
LaTmS14
Alex-ID
agm068359387
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
479.05
ų
Cell a
5.0448
Å
Cell b
7.3743
Å
Cell c
13.0578
Å
α angle
92.77
°
β angle
98.41
°
γ angle
93.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTmS14
La
1.00 · 6.3%
Tm
1.00 · 6.3%
S
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-1.0727
eV/atom
Corrected total energy
-84.3458
eV
Raw total energy
-75.0573
eV

Electronic Structure

Indirect band gap
0.7406
eV
Direct band gap
0.8327
eV
DOS at Fermi level
-0.2409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_31_spg38

Decomposition

TmS13 LaS2 Tm2S3

Computed at

2024-12-14 22:22:24

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: agm068359387).

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 agm068359387
data_agm068359387
_cell_length_a     5.04485
_cell_length_b     7.37432
_cell_length_c     13.05777
_cell_angle_alpha  92.76527
_cell_angle_beta   98.40844
_cell_angle_gamma  93.16055
_cell_volume       479.04649
_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
  La1 La 0.88648 0.01244 0.04631 1.00000
  Tm1 Tm 0.33402 0.38673 0.95699 1.00000
  S1 S 0.47298 0.25795 0.53571 1.00000
  S2 S 0.96473 0.97043 0.44862 1.00000
  S3 S 0.38021 0.75836 0.99854 1.00000
  S4 S 0.33728 0.97127 0.51128 1.00000
  S5 S 0.86155 0.38874 0.03414 1.00000
  S6 S 0.16555 0.39297 0.49828 1.00000
  S7 S 0.16750 0.47881 0.75732 1.00000
  S8 S 0.19578 0.80527 0.23092 1.00000
  S9 S 0.45505 0.07855 0.82535 1.00000
  S10 S 0.46595 0.19408 0.14177 1.00000
  S11 S 0.06578 0.08912 0.84339 1.00000
  S12 S 0.21627 0.10273 0.24511 1.00000
  S13 S 0.52581 0.38241 0.76859 1.00000
  S14 S 0.50508 0.73014 0.15767 1.00000
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