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Tm3As2S

Alexandria ALEX

Alex-ID: agm003429520 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm3As2S
Alex-ID
agm003429520
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
331.20
ų
Cell a
5.6005
Å
Cell b
8.2560
Å
Cell c
8.2560
Å
α angle
119.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3As2S
Tm
6.00 · 50.0%
As
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2694
eV/atom
Formation energy
-1.5317
eV/atom
Corrected total energy
-72.0619
eV
Raw total energy
-70.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.3727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1427_spg36

Decomposition

Tm3As2S

Computed at

2022-02-15 00:11:44.704421

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: agm003429520).

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 agm003429520
data_agm003429520
_cell_length_a     5.60048
_cell_length_b     8.25595
_cell_length_c     8.25595
_cell_angle_alpha  119.81717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.19795
_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 0.99300 0.83283 0.50556 1.00000
  Tm2 Tm 0.49300 0.49444 0.16717 1.00000
  Tm3 Tm 0.99300 0.50556 0.83283 1.00000
  Tm4 Tm 0.49300 0.16717 0.49444 1.00000
  Tm5 Tm 0.49299 0.83934 0.83934 1.00000
  Tm6 Tm 0.99299 0.16066 0.16066 1.00000
  As1 As 0.49300 0.83325 0.50383 1.00000
  As2 As 0.99300 0.49617 0.16675 1.00000
  As3 As 0.49300 0.50383 0.83325 1.00000
  As4 As 0.99300 0.16675 0.49617 1.00000
  S1 S 0.99301 0.83783 0.83783 1.00000
  S2 S 0.49301 0.16217 0.16217 1.00000
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