Tm5(Tl2Ir)2

Alexandria ALEX

Alex-ID: agm005673145 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tm5(Tl2Ir)2

Alex-ID

agm005673145

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

529.93

Å³

Cell a

3.6289

Cell b

8.0269

Cell c

18.1926

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm5(Tl2Ir)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0076

eV/atom

Formation energy

-0.5515

eV/atom

Corrected total energy

-111.2221

Raw total energy

-111.2221

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.1854

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_112_spg55

Decomposition

Tm2TlIr TmTl TmTl3

Computed at

2023-06-22 17:26:48.748145

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: agm005673145).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673145
data_agm005673145
_cell_length_a     3.62889
_cell_length_b     8.02689
_cell_length_c     18.19257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.92623
_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 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.25584 0.22108 1.00000
  Tm4 Tm 0.00000 0.74416 0.77892 1.00000
  Tm5 Tm 0.00000 0.75584 0.27892 1.00000
  Tm6 Tm 0.00000 0.24416 0.72108 1.00000
  Tm7 Tm 0.00000 0.38843 0.40886 1.00000
  Tm8 Tm 0.00000 0.61157 0.59114 1.00000
  Tm9 Tm 0.00000 0.88843 0.09114 1.00000
  Tm10 Tm 0.00000 0.11157 0.90886 1.00000
  Tl1 Tl 0.50000 0.29314 0.56268 1.00000
  Tl2 Tl 0.50000 0.70686 0.43732 1.00000
  Tl3 Tl 0.50000 0.79314 0.93732 1.00000
  Tl4 Tl 0.50000 0.20686 0.06268 1.00000
  Tl5 Tl 0.50000 0.42488 0.85364 1.00000
  Tl6 Tl 0.50000 0.57512 0.14636 1.00000
  Tl7 Tl 0.50000 0.92488 0.64636 1.00000
  Tl8 Tl 0.50000 0.07512 0.35364 1.00000
  Ir1 Ir 0.50000 0.47927 0.30242 1.00000
  Ir2 Ir 0.50000 0.52073 0.69758 1.00000
  Ir3 Ir 0.50000 0.97927 0.19758 1.00000
  Ir4 Ir 0.50000 0.02073 0.80242 1.00000

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