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Tm4As3S

Alexandria ALEX

Alex-ID: agm006016863 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm4As3S
Alex-ID
agm006016863
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.78
ų
Cell a
5.6774
Å
Cell b
5.6774
Å
Cell c
6.9477
Å
α angle
114.11
°
β angle
114.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4As3S
As
3.00 · 37.5%
Tm
4.00 · 50.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.7296
eV/atom
Corrected total energy
-49.7988
eV
Raw total energy
-49.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Tm4As3S

Computed at

2023-10-06 17:35:57.785483

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: agm006016863).

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 agm006016863
data_agm006016863
_cell_length_a     5.67742
_cell_length_b     5.67742
_cell_length_c     6.94765
_cell_angle_alpha  114.11449
_cell_angle_beta   114.11450
_cell_angle_gamma  90.00337
_cell_volume       182.77713
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  As3 As 0.25000 0.75000 0.50000 1.00000
  Tm1 Tm 1.00000 0.50000 1.00000 1.00000
  Tm2 Tm 0.50000 1.00000 1.00000 1.00000
  Tm3 Tm 0.24957 0.24957 0.49913 1.00000
  Tm4 Tm 0.75044 0.75044 0.50088 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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