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Tm5ZrIn6

Alexandria ALEX

Alex-ID: agm006115501 · Space group: Immm (#71)

Basic Information

Formula
Tm5ZrIn6
Alex-ID
agm006115501
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.42
ų
Cell a
5.2848
Å
Cell b
9.0596
Å
Cell c
9.0596
Å
α angle
120.75
°
β angle
107.02
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5ZrIn6
Tm
5.00 · 41.7%
Zr
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-51.7756
eV
Raw total energy
-51.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ZrIn TmIn

Computed at

2023-09-13 11:40:01.973355

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: agm006115501).

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 agm006115501
data_agm006115501
_cell_length_a     5.28485
_cell_length_b     9.05963
_cell_length_c     9.05963
_cell_angle_alpha  120.74729
_cell_angle_beta   107.02003
_cell_angle_gamma  107.02001
_cell_volume       300.41520
_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 0.50000 0.16650 0.83350 1.00000
  Tm2 Tm 1.00000 0.33327 0.66673 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.00000 0.66673 0.33327 1.00000
  Tm5 Tm 0.50000 0.83350 0.16650 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24706 0.08240 0.41162 1.00000
  In2 In 0.75294 0.58838 0.91760 1.00000
  In3 In 0.74274 0.24288 0.24288 1.00000
  In4 In 0.25726 0.75712 0.75712 1.00000
  In5 In 0.24706 0.41162 0.08240 1.00000
  In6 In 0.75294 0.91760 0.58838 1.00000
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