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Tm6Zn2Ni

Alexandria ALEX

Alex-ID: agm005803185 · Space group: Immm (#71)

Basic Information

Formula
Tm6Zn2Ni
Alex-ID
agm005803185
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
433.90
ų
Cell a
8.2642
Å
Cell b
8.2642
Å
Cell c
8.2642
Å
α angle
110.81
°
β angle
110.60
°
γ angle
107.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn2Ni
Tm
12.00 · 66.7%
Zn
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-73.9107
eV
Raw total energy
-73.9107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
17.4481
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm4ZnNi Tm2Zn

Computed at

2023-07-08 23:10:40.298388

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: agm005803185).

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 agm005803185
data_agm005803185
_cell_length_a     8.26418
_cell_length_b     8.26418
_cell_length_c     8.26418
_cell_angle_alpha  110.80680
_cell_angle_beta   110.59622
_cell_angle_gamma  107.03778
_cell_volume       433.90137
_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 0.57544 0.74896 0.82648 1.00000
  Tm2 Tm 0.42456 0.25105 0.17352 1.00000
  Tm3 Tm 0.07753 0.25105 0.82648 1.00000
  Tm4 Tm 0.92248 0.74896 0.17352 1.00000
  Tm5 Tm 0.81216 0.73681 0.54897 1.00000
  Tm6 Tm 0.18784 0.26319 0.45103 1.00000
  Tm7 Tm 0.18784 0.73681 0.92465 1.00000
  Tm8 Tm 0.81216 0.26319 0.07535 1.00000
  Tm9 Tm 0.72208 0.39585 0.67376 1.00000
  Tm10 Tm 0.27792 0.60416 0.32623 1.00000
  Tm11 Tm 0.27792 0.95169 0.67377 1.00000
  Tm12 Tm 0.72208 0.04832 0.32624 1.00000
  Zn1 Zn 0.50000 0.37127 0.87127 1.00000
  Zn2 Zn 0.50000 0.62874 0.12873 1.00000
  Zn3 Zn 0.63806 0.00000 0.63806 1.00000
  Zn4 Zn 0.36194 0.00000 0.36194 1.00000
  Ni1 Ni 0.99997 0.49997 0.50000 1.00000
  Ni2 Ni 0.00000 1.00000 0.00000 1.00000
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