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HEAS Data Platform · Materials Science Database

Tm6CoNi2

Alexandria ALEX

Alex-ID: agm003494635 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm6CoNi2
Alex-ID
agm003494635
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
423.08
ų
Cell a
6.3090
Å
Cell b
7.0250
Å
Cell c
9.5473
Å
α angle
90.00
°
β angle
88.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CoNi2
Tm
12.00 · 66.7%
Co
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-95.7121
eV
Raw total energy
-95.7121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Tm3Co Tm3Ni TmNi

Computed at

2022-02-24 05:42:20.248221

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: agm003494635).

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 agm003494635
data_agm003494635
_cell_length_a     6.30901
_cell_length_b     7.02505
_cell_length_c     9.54734
_cell_angle_alpha  90.00000
_cell_angle_beta   88.97408
_cell_angle_gamma  90.00000
_cell_volume       423.08036
_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 0.84908 0.95825 0.24887 1.00000
  Tm2 Tm 0.82575 0.67768 0.56840 1.00000
  Tm3 Tm 0.83914 0.67709 0.92862 1.00000
  Tm4 Tm 0.66086 0.17709 0.57138 1.00000
  Tm5 Tm 0.67425 0.17768 0.93160 1.00000
  Tm6 Tm 0.65092 0.45825 0.25113 1.00000
  Tm7 Tm 0.15092 0.04175 0.75113 1.00000
  Tm8 Tm 0.17425 0.32232 0.43160 1.00000
  Tm9 Tm 0.16086 0.32291 0.07138 1.00000
  Tm10 Tm 0.33914 0.82291 0.42862 1.00000
  Tm11 Tm 0.32575 0.82232 0.06840 1.00000
  Tm12 Tm 0.34908 0.54175 0.74887 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.94756 0.38264 0.74456 1.00000
  Ni2 Ni 0.55244 0.88264 0.75544 1.00000
  Ni3 Ni 0.44756 0.11736 0.24456 1.00000
  Ni4 Ni 0.05244 0.61736 0.25544 1.00000
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