Navigation

HEAS Data Platform · Materials Science Database

Th7Re3

Alexandria ALEX

Alex-ID: agm007806593 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Th7Re3
Alex-ID
agm007806593
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
552.58
ų
Cell a
10.0460
Å
Cell b
10.0460
Å
Cell c
6.3223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7Re3
Th
14.00 · 70.0%
Re
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0522
eV/atom
Corrected total energy
-179.6460
eV
Raw total energy
-179.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1601
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Th7Re3

Computed at

2024-03-18 01:38:11.932618

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: agm007806593).

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 agm007806593
data_agm007806593
_cell_length_a     10.04603
_cell_length_b     10.04603
_cell_length_c     6.32235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       552.58336
_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 0.66667 0.33333 0.85250 1.00000
  Th2 Th 0.33333 0.66667 0.35250 1.00000
  Th3 Th 0.87435 0.12565 0.08430 1.00000
  Th4 Th 0.87435 0.74870 0.08430 1.00000
  Th5 Th 0.25130 0.12565 0.08430 1.00000
  Th6 Th 0.12565 0.87435 0.58430 1.00000
  Th7 Th 0.12565 0.25130 0.58430 1.00000
  Th8 Th 0.74870 0.87435 0.58430 1.00000
  Th9 Th 0.46147 0.53853 0.87147 1.00000
  Th10 Th 0.46147 0.92294 0.87147 1.00000
  Th11 Th 0.07706 0.53853 0.87147 1.00000
  Th12 Th 0.53853 0.46147 0.37147 1.00000
  Th13 Th 0.53853 0.07706 0.37147 1.00000
  Th14 Th 0.92294 0.46147 0.37147 1.00000
  Re1 Re 0.18512 0.81488 0.12407 1.00000
  Re2 Re 0.18512 0.37025 0.12407 1.00000
  Re3 Re 0.62975 0.81488 0.12407 1.00000
  Re4 Re 0.81488 0.18512 0.62407 1.00000
  Re5 Re 0.81488 0.62975 0.62407 1.00000
  Re6 Re 0.37025 0.18512 0.62407 1.00000
Get direct link