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HEAS Data Platform · Materials Science Database

Tm6CoNi2

Alexandria ALEX

Alex-ID: agm005644823 · Space group: C2/m (#12)

Basic Information

Formula
Tm6CoNi2
Alex-ID
agm005644823
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.34
ų
Cell a
4.2137
Å
Cell b
6.7121
Å
Cell c
8.2038
Å
α angle
78.93
°
β angle
75.12
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CoNi2
Tm
6.00 · 66.7%
Co
1.00 · 11.1%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-47.6755
eV
Raw total energy
-47.6755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

Tm3Co Tm3Ni TmNi

Computed at

2023-07-06 22:02:57.160596

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: agm005644823).

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 agm005644823
data_agm005644823
_cell_length_a     4.21368
_cell_length_b     6.71212
_cell_length_c     8.20384
_cell_angle_alpha  78.93459
_cell_angle_beta   75.11906
_cell_angle_gamma  71.70645
_cell_volume       211.33918
_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 0.00697 0.17435 0.81172 1.00000
  Tm2 Tm 0.27275 0.32031 0.13420 1.00000
  Tm3 Tm 0.72725 0.67969 0.86580 1.00000
  Tm4 Tm 0.35992 0.76205 0.51810 1.00000
  Tm5 Tm 0.64008 0.23795 0.48190 1.00000
  Tm6 Tm 0.99303 0.82565 0.18828 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.39431 0.44071 0.77067 1.00000
  Ni2 Ni 0.60569 0.55929 0.22933 1.00000
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