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Th3Zn2Re7

Alexandria ALEX

Alex-ID: agm024900265 · Space group: R-3m (#166)

Basic Information

Formula
Th3Zn2Re7
Alex-ID
agm024900265
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.47
ų
Cell a
5.3676
Å
Cell b
5.3676
Å
Cell c
9.7151
Å
α angle
73.08
°
β angle
106.92
°
γ angle
120.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Zn2Re7
Th
3.00 · 25.0%
Zn
2.00 · 16.7%
Re
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-112.7089
eV
Raw total energy
-112.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ThZn2 Re ThRe2

Computed at

2025-05-17 17:35:03

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: agm024900265).

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 agm024900265
data_agm024900265
_cell_length_a     5.36760
_cell_length_b     5.36760
_cell_length_c     9.71511
_cell_angle_alpha  73.08302
_cell_angle_beta   106.91698
_cell_angle_gamma  120.38581
_cell_volume       227.47374
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.35515 0.64485 0.07038 1.00000
  Th3 Th 0.64485 0.35515 0.92962 1.00000
  Zn1 Zn 0.16704 0.83296 0.49833 1.00000
  Zn2 Zn 0.83296 0.16704 0.50167 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.91454 0.08546 0.26095 1.00000
  Re3 Re 0.91620 0.58167 0.25929 1.00000
  Re4 Re 0.41833 0.08380 0.25929 1.00000
  Re5 Re 0.08546 0.91454 0.73905 1.00000
  Re6 Re 0.58167 0.91620 0.74071 1.00000
  Re7 Re 0.08380 0.41833 0.74071 1.00000
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