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Tm(Zn3Co2)2

Alexandria ALEX

Alex-ID: agm003662237 · Space group: I-42m (#121)

Basic Information

Formula
Tm(Zn3Co2)2
Alex-ID
agm003662237
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
175.41
ų
Cell a
6.2966
Å
Cell b
6.2966
Å
Cell c
6.2966
Å
α angle
89.29
°
β angle
120.41
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Zn3Co2)2
Tm
1.00 · 9.1%
Zn
6.00 · 54.5%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-40.1037
eV
Raw total energy
-40.1037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.7913
Total magnetisation
3.5257
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tm(Zn2Co)4 TmZn3 Co

Computed at

2022-04-08 10:42:38.948785

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: agm003662237).

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 agm003662237
data_agm003662237
_cell_length_a     6.29661
_cell_length_b     6.29661
_cell_length_c     6.29661
_cell_angle_alpha  89.28894
_cell_angle_beta   120.41138
_cell_angle_gamma  120.41138
_cell_volume       175.41244
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.90670 0.51710 1.00000
  Zn2 Zn 0.00000 0.51710 0.90670 1.00000
  Zn3 Zn 0.61040 0.09330 0.09330 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.38960 0.48290 0.48290 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 1.00000 0.27794 0.59073 1.00000
  Co2 Co 0.68721 0.40927 0.40927 1.00000
  Co3 Co 1.00000 0.59073 0.27794 1.00000
  Co4 Co 0.31279 0.72206 0.72206 1.00000
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