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Tm2Ir

Alexandria ALEX

Alex-ID: agm010147575 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Ir
Alex-ID
agm010147575
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.11
ų
Cell a
5.9277
Å
Cell b
5.9277
Å
Cell c
7.8062
Å
α angle
60.64
°
β angle
60.64
°
γ angle
38.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ir
Tm
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.7332
eV/atom
Corrected total energy
-40.0070
eV
Raw total energy
-40.0070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0618
eV
DOS at Fermi level
4.5721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_14_spg12

Decomposition

Tm5Ir3 Tm7Ir3

Computed at

2024-03-08 15:48:31.891018

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: agm010147575).

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 agm010147575
data_agm010147575
_cell_length_a     5.92775
_cell_length_b     5.92775
_cell_length_c     7.80624
_cell_angle_alpha  60.64187
_cell_angle_beta   60.64187
_cell_angle_gamma  38.23145
_cell_volume       145.10697
_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 0.58410 0.58410 0.62261 1.00000
  Tm2 Tm 0.41590 0.41590 0.37739 1.00000
  Tm3 Tm 0.17284 0.17284 0.91968 1.00000
  Tm4 Tm 0.82716 0.82716 0.08032 1.00000
  Ir1 Ir 0.13917 0.13917 0.31519 1.00000
  Ir2 Ir 0.86083 0.86083 0.68481 1.00000
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