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Tm5Ni3

Alexandria ALEX

Alex-ID: agm007881602 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Ni3
Alex-ID
agm007881602
Elements
2
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.00
ų
Cell a
8.3998
Å
Cell b
8.3998
Å
Cell c
7.4845
Å
α angle
85.29
°
β angle
85.29
°
γ angle
137.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Ni3
Tm
10.00 · 62.5%
Ni
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.3381
eV/atom
Corrected total energy
-84.8285
eV
Raw total energy
-84.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
16.3913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_381_spg8

Decomposition

Tm3Ni TmNi

Computed at

2024-03-17 17:46:28.469393

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: agm007881602).

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 agm007881602
data_agm007881602
_cell_length_a     8.39982
_cell_length_b     8.39982
_cell_length_c     7.48449
_cell_angle_alpha  85.28884
_cell_angle_beta   85.28884
_cell_angle_gamma  136.99941
_cell_volume       350.99614
_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 0.82950 0.61544 0.12582 1.00000
  Tm2 Tm 0.01544 0.63100 0.70271 1.00000
  Tm3 Tm 0.74411 0.74411 0.52348 1.00000
  Tm4 Tm 0.61544 0.82950 0.12582 1.00000
  Tm5 Tm 0.36900 0.98456 0.29729 1.00000
  Tm6 Tm 0.63100 0.01544 0.70271 1.00000
  Tm7 Tm 0.38456 0.17050 0.87418 1.00000
  Tm8 Tm 0.25589 0.25589 0.47652 1.00000
  Tm9 Tm 0.98456 0.36900 0.29729 1.00000
  Tm10 Tm 0.17050 0.38456 0.87418 1.00000
  Ni1 Ni 0.34705 0.65295 0.50000 1.00000
  Ni2 Ni 0.25164 0.74836 0.00000 1.00000
  Ni3 Ni 0.93633 0.93633 0.81738 1.00000
  Ni4 Ni 0.06367 0.06367 0.18262 1.00000
  Ni5 Ni 0.74836 0.25164 0.00000 1.00000
  Ni6 Ni 0.65295 0.34705 0.50000 1.00000
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