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Tm2AgS

Alexandria ALEX

Alex-ID: agm005756565 · Space group: Cmcm (#63)

Basic Information

Formula
Tm2AgS
Alex-ID
agm005756565
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
177.46
ų
Cell a
4.0051
Å
Cell b
3.9199
Å
Cell c
11.4724
Å
α angle
99.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2AgS
Tm
4.00 · 50.0%
Ag
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.2762
eV/atom
Corrected total energy
-42.0532
eV
Raw total energy
-40.7263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0917
eV
DOS at Fermi level
3.8144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

TmAg TmS

Computed at

2023-07-13 15:00:15.445645

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: agm005756565).

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 agm005756565
data_agm005756565
_cell_length_a     4.00506
_cell_length_b     3.91989
_cell_length_c     11.47236
_cell_angle_alpha  99.83670
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.46129
_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 0.75000 0.68688 0.37377 1.00000
  Tm2 Tm 0.25000 0.31312 0.62623 1.00000
  Tm3 Tm 0.75000 0.92501 0.85002 1.00000
  Tm4 Tm 0.25000 0.07499 0.14998 1.00000
  Ag1 Ag 0.25000 0.45611 0.91222 1.00000
  Ag2 Ag 0.75000 0.54389 0.08778 1.00000
  S1 S 0.25000 0.19470 0.38941 1.00000
  S2 S 0.75000 0.80530 0.61059 1.00000
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