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Tm2Zn2In3

Alexandria ALEX

Alex-ID: agm003307396 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm2Zn2In3
Alex-ID
agm003307396
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.53
ų
Cell a
3.6108
Å
Cell b
4.4216
Å
Cell c
10.2951
Å
α angle
102.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zn2In3
Tm
2.00 · 28.6%
Zn
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.2895
eV/atom
Corrected total energy
-21.8348
eV
Raw total energy
-21.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

TmZnIn TmIn3 TmZn3

Computed at

2022-02-04 01:13:33.157214

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: agm003307396).

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 agm003307396
data_agm003307396
_cell_length_a     3.61077
_cell_length_b     4.42156
_cell_length_c     10.29506
_cell_angle_alpha  102.40038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.52839
_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 0.00000 0.83551 0.67102 1.00000
  Tm2 Tm 0.00000 0.16449 0.32898 1.00000
  Zn1 Zn 0.50000 0.71734 0.43468 1.00000
  Zn2 Zn 0.50000 0.28266 0.56532 1.00000
  In1 In 0.50000 0.57817 0.15634 1.00000
  In2 In 0.50000 0.42183 0.84366 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
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