Navigation

HEAS Data Platform · Materials Science Database

TmZnSn

Alexandria ALEX

Alex-ID: agm003604646 · Space group: Cmcm (#63)

Basic Information

Formula
TmZnSn
Alex-ID
agm003604646
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.65
ų
Cell a
4.9654
Å
Cell b
4.9654
Å
Cell c
6.1307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZnSn
Tm
2.00 · 33.3%
Zn
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2466
eV/atom
Formation energy
-0.2795
eV/atom
Corrected total energy
-21.1823
eV
Raw total energy
-21.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
4.5057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7752_spg40

Decomposition

TmZnSn

Computed at

2022-03-10 07:27:18.424269

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: agm003604646).

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 agm003604646
data_agm003604646
_cell_length_a     4.96537
_cell_length_b     4.96537
_cell_length_c     6.13067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.42430
_cell_volume       141.64858
_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 0.33723 0.66277 0.25000 1.00000
  Tm2 Tm 0.66277 0.33723 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.70783 0.29217 0.25000 1.00000
  Sn2 Sn 0.29217 0.70783 0.75000 1.00000
Get direct link