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HEAS Data Platform · Materials Science Database

TmAl3Ir

Alexandria ALEX

Alex-ID: agm005869744 · Space group: P2_1/m (#11)

Basic Information

Formula
TmAl3Ir
Alex-ID
agm005869744
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.49
ų
Cell a
4.0954
Å
Cell b
6.7869
Å
Cell c
6.9669
Å
α angle
74.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl3Ir
Tm
2.00 · 20.0%
Al
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.6997
eV/atom
Corrected total energy
-56.1349
eV
Raw total energy
-56.1349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7276_spg11

Decomposition

Tm2Al3Ir Tm2(Al3Ir)3

Computed at

2023-07-02 18:04:15.904170

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: agm005869744).

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 agm005869744
data_agm005869744
_cell_length_a     4.09545
_cell_length_b     6.78688
_cell_length_c     6.96691
_cell_angle_alpha  74.37581
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99983
_cell_volume       186.49194
_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 0.38094 0.53819 0.23024 1.00000
  Tm2 Tm 0.88096 0.13662 0.57575 1.00000
  Al1 Al 0.88099 0.67212 0.50179 1.00000
  Al2 Al 0.38101 0.00251 0.30436 1.00000
  Al3 Al 0.88099 0.68422 0.88530 1.00000
  Al4 Al 0.88104 0.25784 0.05391 1.00000
  Al5 Al 0.38105 0.41695 0.75210 1.00000
  Al6 Al 0.38101 0.99067 0.92072 1.00000
  Ir1 Ir 0.38098 0.79684 0.66288 1.00000
  Ir2 Ir 0.88099 0.87793 0.14325 1.00000
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