Navigation

HEAS Data Platform · Materials Science Database

Tm3Ni2Ir

Alexandria ALEX

Alex-ID: agm033471713 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3Ni2Ir
Alex-ID
agm033471713
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
112.75
ų
Cell a
7.4997
Å
Cell b
7.4997
Å
Cell c
3.3350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ni2Ir
Tm
3.00 · 50.0%
Ni
2.00 · 33.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.6299
eV/atom
Corrected total energy
-37.6228
eV
Raw total energy
-37.6228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.4135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Tm5Ir3 TmNi2 TmNi

Computed at

2025-04-13 16:56:12

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: agm033471713).

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 agm033471713
data_agm033471713
_cell_length_a     7.49972
_cell_length_b     7.49972
_cell_length_c     3.33500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05454
_cell_volume       112.74570
_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 0.66768 0.33271 0.50000 1.00000
  Tm2 Tm 0.00020 0.00020 0.50000 1.00000
  Tm3 Tm 0.33271 0.66768 0.50000 1.00000
  Ni1 Ni 0.83412 0.16595 0.00000 1.00000
  Ni2 Ni 0.16595 0.83412 0.00000 1.00000
  Ir1 Ir 0.50024 0.50024 0.00000 1.00000
Get direct link