Navigation

HEAS Data Platform · Materials Science Database

TmSN

Alexandria ALEX

Alex-ID: agm005692539 · Space group: P-1 (#2)

Basic Information

Formula
TmSN
Alex-ID
agm005692539
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.70
ų
Cell a
4.0053
Å
Cell b
7.1942
Å
Cell c
6.2044
Å
α angle
138.69
°
β angle
88.23
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSN
Tm
2.00 · 33.3%
S
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3505
eV/atom
Formation energy
-1.4791
eV/atom
Corrected total energy
-41.9776
eV
Raw total energy
-40.6507
eV

Electronic Structure

Indirect band gap
1.0879
eV
Direct band gap
1.0879
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10002_spg12

Decomposition

Tm4S3N2 Tm2S3 N2

Computed at

2023-06-18 04:31:10.839509

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: agm005692539).

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 agm005692539
data_agm005692539
_cell_length_a     4.00528
_cell_length_b     7.19422
_cell_length_c     6.20439
_cell_angle_alpha  138.68602
_cell_angle_beta   88.22811
_cell_angle_gamma  102.60511
_cell_volume       112.70152
_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
  Tm1 Tm 0.16953 0.43652 0.03716 1.00000
  Tm2 Tm 0.75352 0.58771 0.74095 1.00000
  S1 S 0.78713 0.84796 0.55517 1.00000
  S2 S 0.13592 0.17627 0.22294 1.00000
  N1 N 0.17154 0.38138 0.63615 1.00000
  N2 N 0.75151 0.64285 0.14196 1.00000
Get direct link