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Tm3InIr

Alexandria ALEX

Alex-ID: agm005802022 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tm3InIr
Alex-ID
agm005802022
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.40
ų
Cell a
5.4689
Å
Cell b
6.1407
Å
Cell c
9.4927
Å
α angle
65.53
°
β angle
64.90
°
γ angle
65.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3InIr
Tm
6.00 · 60.0%
In
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.6084
eV/atom
Corrected total energy
-56.1739
eV
Raw total energy
-56.1739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
6.1410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5566_spg2

Decomposition

Tm11In9Ir4 Tm4InIr Tm5Ir3

Computed at

2023-07-04 09:18:47.532563

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: agm005802022).

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 agm005802022
data_agm005802022
_cell_length_a     5.46890
_cell_length_b     6.14070
_cell_length_c     9.49269
_cell_angle_alpha  65.53130
_cell_angle_beta   64.89959
_cell_angle_gamma  65.45281
_cell_volume       251.39876
_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 0.94629 0.94485 0.26387 1.00000
  Tm2 Tm 0.05371 0.05515 0.73613 1.00000
  Tm3 Tm 0.69808 0.70050 0.10298 1.00000
  Tm4 Tm 0.30192 0.29950 0.89702 1.00000
  Tm5 Tm 0.73407 0.67630 0.72178 1.00000
  Tm6 Tm 0.26593 0.32370 0.27822 1.00000
  In1 In 0.36049 0.75407 0.48295 1.00000
  In2 In 0.63951 0.24593 0.51705 1.00000
  Ir1 Ir 0.25459 0.74456 0.00077 1.00000
  Ir2 Ir 0.74541 0.25544 0.99923 1.00000
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