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ReTc2Sn

Alexandria ALEX

Alex-ID: agm005709448 · Space group: P4/nmm (#129)

Basic Information

Formula
ReTc2Sn
Alex-ID
agm005709448
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
138.36
ų
Cell a
2.8647
Å
Cell b
2.8647
Å
Cell c
16.8599
Å
α angle
90.00
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTc2Sn
Re
2.00 · 25.0%
Tc
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
0.1605
eV/atom
Corrected total energy
-73.0817
eV
Raw total energy
-73.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.5190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3099_spg129

Decomposition

ReTc3 ReTc TcSn2

Computed at

2023-07-13 18:00:39.737460

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: agm005709448).

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 agm005709448
data_agm005709448
_cell_length_a     2.86470
_cell_length_b     2.86473
_cell_length_c     16.85989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05801
_cell_angle_gamma  90.00000
_cell_volume       138.36237
_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
  Re1 Re 0.25105 0.25000 0.16694 1.00000
  Re2 Re 0.74895 0.75000 0.83306 1.00000
  Tc1 Tc 0.24820 0.25000 0.73037 1.00000
  Tc2 Tc 0.75180 0.75000 0.26963 1.00000
  Tc3 Tc 0.24973 0.25000 0.94607 1.00000
  Tc4 Tc 0.75027 0.75000 0.05393 1.00000
  Sn1 Sn 0.25341 0.25000 0.39890 1.00000
  Sn2 Sn 0.74659 0.75000 0.60110 1.00000
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