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HEAS Data Platform · Materials Science Database

Tm6CoNi5

Alexandria ALEX

Alex-ID: agm006138010 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6CoNi5
Alex-ID
agm006138010
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.02
ų
Cell a
4.7157
Å
Cell b
6.5827
Å
Cell c
7.4221
Å
α angle
90.00
°
β angle
71.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CoNi5
Ni
5.00 · 41.7%
Tm
6.00 · 50.0%
Co
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.4161
eV/atom
Corrected total energy
-67.8655
eV
Raw total energy
-67.8655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TmCo TmNi

Computed at

2023-09-16 12:12:08.829782

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: agm006138010).

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 agm006138010
data_agm006138010
_cell_length_a     4.71569
_cell_length_b     6.58271
_cell_length_c     7.42210
_cell_angle_alpha  89.99986
_cell_angle_beta   71.91608
_cell_angle_gamma  89.99960
_cell_volume       219.01585
_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
  Ni1 Ni 0.66725 0.50000 0.66552 1.00000
  Ni2 Ni 0.33423 0.00000 0.33172 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.66577 1.00000 0.66828 1.00000
  Ni5 Ni 0.33275 0.50000 0.33448 1.00000
  Tm1 Tm 0.83470 0.75145 0.33074 1.00000
  Tm2 Tm 0.83470 0.24855 0.33074 1.00000
  Tm3 Tm 0.50000 0.24781 1.00000 1.00000
  Tm4 Tm 0.50000 0.75219 0.00000 1.00000
  Tm5 Tm 0.16530 0.75145 0.66926 1.00000
  Tm6 Tm 0.16530 0.24855 0.66926 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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