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Tm2TaIr3

Alexandria ALEX

Alex-ID: agm016901307 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm2TaIr3
Alex-ID
agm016901307
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.63
ų
Cell a
7.3413
Å
Cell b
7.3413
Å
Cell c
6.9125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2TaIr3
Tm
4.00 · 33.3%
Ta
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.7269
eV/atom
Corrected total energy
-103.4799
eV
Raw total energy
-103.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
9.2607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Tm2TaIr3

Computed at

2025-04-14 14:09:15

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: agm016901307).

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 agm016901307
data_agm016901307
_cell_length_a     7.34134
_cell_length_b     7.34134
_cell_length_c     6.91250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.30396
_cell_volume       222.62543
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33310 0.66690 0.00000 1.00000
  Tm4 Tm 0.66690 0.33310 0.00000 1.00000
  Ta1 Ta 0.33542 0.66458 0.50000 1.00000
  Ta2 Ta 0.66458 0.33542 0.50000 1.00000
  Ir1 Ir 0.82399 0.17601 0.28030 1.00000
  Ir2 Ir 0.50000 0.50000 0.73398 1.00000
  Ir3 Ir 0.17601 0.82399 0.71970 1.00000
  Ir4 Ir 0.82399 0.17601 0.71970 1.00000
  Ir5 Ir 0.17601 0.82399 0.28030 1.00000
  Ir6 Ir 0.50000 0.50000 0.26602 1.00000
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