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Tm3Hf3ReSb2

Alexandria ALEX

Alex-ID: agm033467731 · Space group: P-62m (#189)

Basic Information

Formula
Tm3Hf3ReSb2
Alex-ID
agm033467731
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
216.68
ų
Cell a
7.8103
Å
Cell b
7.8103
Å
Cell c
4.1017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Hf3ReSb2
Tm
3.00 · 33.3%
Hf
3.00 · 33.3%
Re
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.5584
eV/atom
Corrected total energy
-68.9936
eV
Raw total energy
-68.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Tm5Sb3 Hf7Re2 Hf21Re25 TmSb

Computed at

2025-01-19 04:48:55

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: agm033467731).

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 agm033467731
data_agm033467731
_cell_length_a     7.81030
_cell_length_b     7.81030
_cell_length_c     4.10165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.68282
_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 0.39950 0.00000 0.00000 1.00000
  Tm2 Tm 0.60050 0.60050 0.00000 1.00000
  Tm3 Tm 0.00000 0.39950 0.00000 1.00000
  Hf1 Hf 0.00000 0.76870 0.50000 1.00000
  Hf2 Hf 0.23130 0.23130 0.50000 1.00000
  Hf3 Hf 0.76870 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.50000 1.00000
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