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Tm2Ni

Alexandria ALEX

Alex-ID: agm017115832 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm2Ni
Alex-ID
agm017115832
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
141.61
ų
Cell a
5.1216
Å
Cell b
4.5120
Å
Cell c
7.0392
Å
α angle
90.00
°
β angle
119.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ni
Tm
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.2969
eV/atom
Corrected total energy
-31.2354
eV
Raw total energy
-31.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
4.7313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

Tm3Ni TmNi

Computed at

2025-04-16 20:14:23

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: agm017115832).

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 agm017115832
data_agm017115832
_cell_length_a     5.12157
_cell_length_b     4.51198
_cell_length_c     7.03921
_cell_angle_alpha  90.00000
_cell_angle_beta   119.47864
_cell_angle_gamma  90.00000
_cell_volume       141.60615
_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 0.80518 0.25000 0.71512 1.00000
  Tm2 Tm 0.19482 0.75000 0.28488 1.00000
  Tm3 Tm 0.63702 0.25000 0.19881 1.00000
  Tm4 Tm 0.36298 0.75000 0.80119 1.00000
  Ni1 Ni 0.19113 0.25000 0.54679 1.00000
  Ni2 Ni 0.80887 0.75000 0.45321 1.00000
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