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Tm5In2Ir2Au

Alexandria ALEX

Alex-ID: agm005142175 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm5In2Ir2Au
Alex-ID
agm005142175
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
482.97
ų
Cell a
3.5966
Å
Cell b
11.5881
Å
Cell c
11.5881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5In2Ir2Au
Tm
10.00 · 50.0%
In
4.00 · 20.0%
Ir
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.6934
eV/atom
Corrected total energy
-111.6600
eV
Raw total energy
-111.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Tm5(In2Ir)2 Tm2InAu2 Tm5Ir3 TmAu

Computed at

2022-07-14 20:22:02.525694

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: agm005142175).

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 agm005142175
data_agm005142175
_cell_length_a     3.59662
_cell_length_b     11.58814
_cell_length_c     11.58814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.97200
_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 0.19969 0.07512 1.00000
  Tm2 Tm 0.50000 0.80031 0.92488 1.00000
  Tm3 Tm 0.50000 0.07512 0.80031 1.00000
  Tm4 Tm 0.50000 0.69969 0.42488 1.00000
  Tm5 Tm 0.50000 0.92488 0.19969 1.00000
  Tm6 Tm 0.50000 0.30031 0.57512 1.00000
  Tm7 Tm 0.50000 0.57512 0.69969 1.00000
  Tm8 Tm 0.50000 0.42488 0.30031 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.67251 0.17251 1.00000
  In2 In 0.00000 0.32749 0.82749 1.00000
  In3 In 0.00000 0.17251 0.32749 1.00000
  In4 In 0.00000 0.82749 0.67251 1.00000
  Ir1 Ir 0.00000 0.13482 0.63482 1.00000
  Ir2 Ir 0.00000 0.86518 0.36518 1.00000
  Ir3 Ir 0.00000 0.63482 0.86518 1.00000
  Ir4 Ir 0.00000 0.36518 0.13482 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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