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HEAS Data Platform · Materials Science Database

Tm2Ni6Ge

Alexandria ALEX

Alex-ID: agm005751377 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Ni6Ge
Alex-ID
agm005751377
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.70
ų
Cell a
5.2338
Å
Cell b
5.1711
Å
Cell c
5.7157
Å
α angle
78.33
°
β angle
90.00
°
γ angle
120.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ni6Ge
Tm
2.00 · 22.2%
Ni
6.00 · 66.7%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4786
eV/atom
Corrected total energy
-52.5708
eV
Raw total energy
-52.5708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
4.7199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

TmNi4Ge TmNiGe TmNi3

Computed at

2023-07-08 22:09:23.727692

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: agm005751377).

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 agm005751377
data_agm005751377
_cell_length_a     5.23376
_cell_length_b     5.17111
_cell_length_c     5.71573
_cell_angle_alpha  78.33060
_cell_angle_beta   90.00000
_cell_angle_gamma  120.40157
_cell_volume       129.70160
_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 0.64372 0.28743 0.16021 1.00000
  Tm2 Tm 0.35628 0.71257 0.83979 1.00000
  Ni1 Ni 0.87385 0.27219 0.66884 1.00000
  Ni2 Ni 0.87911 0.75823 0.67708 1.00000
  Ni3 Ni 0.39834 0.27219 0.66884 1.00000
  Ni4 Ni 0.12615 0.72781 0.33116 1.00000
  Ni5 Ni 0.12089 0.24177 0.32292 1.00000
  Ni6 Ni 0.60166 0.72781 0.33116 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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