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HEAS Data Platform · Materials Science Database

Tm6Ni2Ir

Alexandria ALEX

Alex-ID: agm003494588 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm6Ni2Ir
Alex-ID
agm003494588
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
442.20
ų
Cell a
6.3442
Å
Cell b
7.0386
Å
Cell c
9.9089
Å
α angle
90.00
°
β angle
92.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ni2Ir
Tm
12.00 · 66.7%
Ni
4.00 · 22.2%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.4065
eV/atom
Corrected total energy
-101.8333
eV
Raw total energy
-101.8333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Tm3Ir Tm3Ni TmNi

Computed at

2022-03-01 09:47:32.837362

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: agm003494588).

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 agm003494588
data_agm003494588
_cell_length_a     6.34420
_cell_length_b     7.03863
_cell_length_c     9.90887
_cell_angle_alpha  90.00000
_cell_angle_beta   92.01721
_cell_angle_gamma  90.00000
_cell_volume       442.20175
_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 0.83849 0.94904 0.24672 1.00000
  Tm2 Tm 0.82124 0.67141 0.57759 1.00000
  Tm3 Tm 0.84426 0.68319 0.92574 1.00000
  Tm4 Tm 0.65574 0.18319 0.57426 1.00000
  Tm5 Tm 0.67876 0.17141 0.92241 1.00000
  Tm6 Tm 0.66151 0.44904 0.25328 1.00000
  Tm7 Tm 0.16151 0.05096 0.75328 1.00000
  Tm8 Tm 0.17876 0.32859 0.42241 1.00000
  Tm9 Tm 0.15574 0.31681 0.07426 1.00000
  Tm10 Tm 0.34426 0.81681 0.42574 1.00000
  Tm11 Tm 0.32124 0.82859 0.07759 1.00000
  Tm12 Tm 0.33849 0.55096 0.74672 1.00000
  Ni1 Ni 0.94282 0.38501 0.75917 1.00000
  Ni2 Ni 0.55718 0.88501 0.74083 1.00000
  Ni3 Ni 0.44282 0.11499 0.25917 1.00000
  Ni4 Ni 0.05718 0.61499 0.24083 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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