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Tm2ZnRe3

Alexandria ALEX

Alex-ID: agm034786429 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tm2ZnRe3
Alex-ID
agm034786429
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.35
ų
Cell a
5.2875
Å
Cell b
5.2875
Å
Cell c
9.0597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnRe3
Tm
4.00 · 33.3%
Zn
2.00 · 16.7%
Re
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-98.0500
eV
Raw total energy
-98.0500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

TmZn2 TmRe2

Computed at

2025-04-14 15:11:04

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: agm034786429).

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 agm034786429
data_agm034786429
_cell_length_a     5.28747
_cell_length_b     5.28747
_cell_length_c     9.05967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.35063
_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 0.66667 0.33333 0.43111 1.00000
  Tm2 Tm 0.33333 0.66667 0.56889 1.00000
  Tm3 Tm 0.33333 0.66667 0.93111 1.00000
  Tm4 Tm 0.66667 0.33333 0.06889 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.16990 0.33979 0.25000 1.00000
  Re2 Re 0.33979 0.16990 0.75000 1.00000
  Re3 Re 0.83010 0.66021 0.75000 1.00000
  Re4 Re 0.16990 0.83010 0.25000 1.00000
  Re5 Re 0.83010 0.16990 0.75000 1.00000
  Re6 Re 0.66021 0.83010 0.25000 1.00000
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