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Tm6Zn5In

Alexandria ALEX

Alex-ID: agm006103565 · Space group: Immm (#71)

Basic Information

Formula
Tm6Zn5In
Alex-ID
agm006103565
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.96
ų
Cell a
5.0155
Å
Cell b
7.1447
Å
Cell c
8.7066
Å
α angle
114.22
°
β angle
106.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn5In
Zn
5.00 · 41.7%
Tm
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.3579
eV/atom
Corrected total energy
-40.2849
eV
Raw total energy
-40.2849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Tm5Zn4In TmZn

Computed at

2023-09-12 14:26:32.042721

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: agm006103565).

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 agm006103565
data_agm006103565
_cell_length_a     5.01548
_cell_length_b     7.14471
_cell_length_c     8.70660
_cell_angle_alpha  114.22399
_cell_angle_beta   106.73995
_cell_angle_gamma  89.99993
_cell_volume       269.95842
_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
  Zn1 Zn 0.33543 0.83543 0.67086 1.00000
  Zn2 Zn 0.66761 0.66761 0.33523 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.33239 0.33239 0.66477 1.00000
  Zn5 Zn 0.66457 0.16457 0.32914 1.00000
  Tm1 Tm 0.17093 0.42720 0.34187 1.00000
  Tm2 Tm 0.17093 0.91467 0.34187 1.00000
  Tm3 Tm 0.50000 0.26224 1.00000 1.00000
  Tm4 Tm 0.50000 0.73776 0.00000 1.00000
  Tm5 Tm 0.82907 0.08533 0.65813 1.00000
  Tm6 Tm 0.82907 0.57280 0.65813 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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