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HEAS Data Platform · Materials Science Database

Tm3Zn2Ni

Alexandria ALEX

Alex-ID: agm034010442 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Zn2Ni
Alex-ID
agm034010442
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.92
ų
Cell a
4.8782
Å
Cell b
7.7145
Å
Cell c
7.7280
Å
α angle
101.58
°
β angle
108.37
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zn2Ni
Tm
6.00 · 50.0%
Zn
4.00 · 33.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.3938
eV/atom
Corrected total energy
-48.2359
eV
Raw total energy
-48.2359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
7.3210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

TmZn TmNi

Computed at

2025-04-15 07:55:29

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: agm034010442).

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 agm034010442
data_agm034010442
_cell_length_a     4.87817
_cell_length_b     7.71454
_cell_length_c     7.72797
_cell_angle_alpha  101.57598
_cell_angle_beta   108.37148
_cell_angle_gamma  108.40069
_cell_volume       246.91539
_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 0.66999 0.57851 0.76243 1.00000
  Tm2 Tm 0.98470 0.73519 0.23324 1.00000
  Tm3 Tm 0.33001 0.42149 0.23757 1.00000
  Tm4 Tm 0.66220 0.08044 0.24432 1.00000
  Tm5 Tm 0.33780 0.91956 0.75568 1.00000
  Tm6 Tm 0.01530 0.26481 0.76676 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.67023 0.83561 0.50463 1.00000
  Zn4 Zn 0.32977 0.16439 0.49537 1.00000
  Ni1 Ni 0.65873 0.31529 0.00078 1.00000
  Ni2 Ni 0.34127 0.68471 0.99922 1.00000
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