Tm14(FeIr2)3

Alexandria ALEX

Alex-ID: agm008443385 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Tm14(FeIr2)3

Alex-ID

agm008443385

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

521.73

Å³

Cell a

9.5108

Cell b

9.5108

Cell c

6.6601

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm14(FeIr2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.2116

eV/atom

Formation energy

-0.4468

eV/atom

Corrected total energy

-151.4325

Raw total energy

-151.4325

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0111

DOS at Fermi level

19.7259

Total magnetisation

1.7513

μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

TmFe2 Tm5Ir3 Tm7Ir3

Computed at

2024-07-09 09:53:56.429583

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: agm008443385).

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 agm008443385
data_agm008443385
_cell_length_a     9.51081
_cell_length_b     9.51081
_cell_length_c     6.66014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.73429
_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 0.20700 0.41400 0.97500 1.00000
  Tm2 Tm 0.20700 0.79300 0.97500 1.00000
  Tm3 Tm 0.58600 0.79300 0.97500 1.00000
  Tm4 Tm 0.13273 0.26545 0.47941 1.00000
  Tm5 Tm 0.13273 0.86727 0.47941 1.00000
  Tm6 Tm 0.73455 0.86727 0.47941 1.00000
  Tm7 Tm 0.33333 0.66667 0.57117 1.00000
  Tm8 Tm 0.00000 0.00000 0.06927 1.00000
  Tm9 Tm 0.94438 0.47219 0.29367 1.00000
  Tm10 Tm 0.52781 0.05562 0.29367 1.00000
  Tm11 Tm 0.52781 0.47219 0.29367 1.00000
  Tm12 Tm 0.37093 0.18546 0.81506 1.00000
  Tm13 Tm 0.81454 0.62907 0.81506 1.00000
  Tm14 Tm 0.81454 0.18546 0.81506 1.00000
  Fe1 Fe 0.33333 0.66667 0.20295 1.00000
  Fe2 Fe 0.00000 0.00000 0.69561 1.00000
  Fe3 Fe 0.66667 0.33333 0.57731 1.00000
  Ir1 Ir 0.01726 0.50863 0.71391 1.00000
  Ir2 Ir 0.49137 0.98274 0.71391 1.00000
  Ir3 Ir 0.49137 0.50863 0.71391 1.00000
  Ir4 Ir 0.30225 0.15113 0.23654 1.00000
  Ir5 Ir 0.84887 0.69775 0.23654 1.00000
  Ir6 Ir 0.84887 0.15113 0.23654 1.00000

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