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Tm3Zn6Ga5

Alexandria ALEX

Alex-ID: agm005708926 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tm3Zn6Ga5
Alex-ID
agm005708926
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
501.38
ų
Cell a
4.2018
Å
Cell b
9.6382
Å
Cell c
12.3806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zn6Ga5
Tm
6.00 · 21.4%
Zn
12.00 · 42.9%
Ga
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.4086
eV/atom
Corrected total energy
-83.9031
eV
Raw total energy
-83.9031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
9.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Tm2Zn17 Tm3Zn7Ga4 TmGa3

Computed at

2023-06-30 15:04:41.081942

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: agm005708926).

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 agm005708926
data_agm005708926
_cell_length_a     4.20177
_cell_length_b     9.63817
_cell_length_c     12.38056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.37924
_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 0.24874 0.69151 1.00000
  Tm2 Tm 0.50000 0.75126 0.19151 1.00000
  Tm3 Tm 0.50000 0.75126 0.80849 1.00000
  Tm4 Tm 0.00000 0.25244 0.00000 1.00000
  Tm5 Tm 0.50000 0.74756 0.50000 1.00000
  Tm6 Tm 0.00000 0.24874 0.30849 1.00000
  Zn1 Zn 0.00000 0.97676 0.85248 1.00000
  Zn2 Zn 0.50000 0.02324 0.64752 1.00000
  Zn3 Zn 0.50000 0.38245 0.84112 1.00000
  Zn4 Zn 0.50000 0.54981 0.00000 1.00000
  Zn5 Zn 0.00000 0.45019 0.50000 1.00000
  Zn6 Zn 0.00000 0.61755 0.65888 1.00000
  Zn7 Zn 0.00000 0.61755 0.34112 1.00000
  Zn8 Zn 0.50000 0.95454 0.00000 1.00000
  Zn9 Zn 0.00000 0.97676 0.14752 1.00000
  Zn10 Zn 0.50000 0.38245 0.15888 1.00000
  Zn11 Zn 0.00000 0.04546 0.50000 1.00000
  Zn12 Zn 0.50000 0.02324 0.35248 1.00000
  Ga1 Ga 0.00000 0.52829 0.85886 1.00000
  Ga2 Ga 0.00000 0.87354 0.65614 1.00000
  Ga3 Ga 0.00000 0.76301 0.00000 1.00000
  Ga4 Ga 0.50000 0.47171 0.64114 1.00000
  Ga5 Ga 0.50000 0.23699 0.50000 1.00000
  Ga6 Ga 0.00000 0.52829 0.14114 1.00000
  Ga7 Ga 0.50000 0.47171 0.35886 1.00000
  Ga8 Ga 0.00000 0.87354 0.34386 1.00000
  Ga9 Ga 0.50000 0.12646 0.84386 1.00000
  Ga10 Ga 0.50000 0.12646 0.15614 1.00000
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