Navigation

HEAS Data Platform · Materials Science Database

Tm6CoIr5

Alexandria ALEX

Alex-ID: agm006136649 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6CoIr5
Alex-ID
agm006136649
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.81
ų
Cell a
4.7745
Å
Cell b
6.7223
Å
Cell c
7.5475
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CoIr5
Tm
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.8089
eV/atom
Corrected total energy
-87.9645
eV
Raw total energy
-87.9644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.8840
Total magnetisation
0.5706
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tm4Ir3 TmCo3 TmIr

Computed at

2023-08-24 20:15:25.373848

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: agm006136649).

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 agm006136649
data_agm006136649
_cell_length_a     4.77455
_cell_length_b     6.72233
_cell_length_c     7.54753
_cell_angle_alpha  89.99999
_cell_angle_beta   71.56077
_cell_angle_gamma  89.99999
_cell_volume       229.80913
_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 0.83427 0.75109 0.33145 1.00000
  Tm2 Tm 0.83428 0.24891 0.33145 1.00000
  Tm3 Tm 0.49999 0.24850 0.00000 1.00000
  Tm4 Tm 0.50001 0.75150 1.00000 1.00000
  Tm5 Tm 0.16572 0.75109 0.66855 1.00000
  Tm6 Tm 0.16573 0.24891 0.66855 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66745 0.50000 0.66510 1.00000
  Ir2 Ir 0.33451 1.00000 0.33098 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.66549 0.00000 0.66902 1.00000
  Ir5 Ir 0.33255 0.50000 0.33490 1.00000
Get direct link