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Tm3NiIr2

Alexandria ALEX

Alex-ID: agm005716319 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm3NiIr2
Alex-ID
agm005716319
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
229.12
ų
Cell a
4.7603
Å
Cell b
4.7603
Å
Cell c
11.6752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3NiIr2
Tm
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.7956
eV/atom
Corrected total energy
-83.3877
eV
Raw total energy
-83.3877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Tm4Ir3 Tm2Ni3Ir Tm5Ir3

Computed at

2023-08-23 14:11:35.047127

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: agm005716319).

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 agm005716319
data_agm005716319
_cell_length_a     4.76030
_cell_length_b     4.76030
_cell_length_c     11.67522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.12083
_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 0.33333 0.66667 0.41709 1.00000
  Tm2 Tm 0.66667 0.33333 0.08377 1.00000
  Tm3 Tm 0.00000 0.00000 0.74906 1.00000
  Tm4 Tm 0.00000 0.00000 0.25094 1.00000
  Tm5 Tm 0.33333 0.66667 0.91623 1.00000
  Tm6 Tm 0.66667 0.33333 0.58291 1.00000
  Ni1 Ni 0.33333 0.66667 0.66966 1.00000
  Ni2 Ni 0.66667 0.33333 0.33034 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.16980 1.00000
  Ir3 Ir 0.66667 0.33333 0.83020 1.00000
  Ir4 Ir 0.00000 0.00000 0.00000 1.00000
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