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Th3InRe

Alexandria ALEX

Alex-ID: agm005793024 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Th3InRe
Alex-ID
agm005793024
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
286.47
ų
Cell a
9.8560
Å
Cell b
9.0458
Å
Cell c
6.1096
Å
α angle
78.51
°
β angle
64.08
°
γ angle
37.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3InRe
Th
6.00 · 60.0%
In
2.00 · 20.0%
Re
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.1102
eV/atom
Corrected total energy
-76.0721
eV
Raw total energy
-76.0721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.4288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

ThIn Th5InRe2

Computed at

2023-07-09 09:54:44.800456

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: agm005793024).

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 agm005793024
data_agm005793024
_cell_length_a     9.85602
_cell_length_b     9.04578
_cell_length_c     6.10963
_cell_angle_alpha  78.51275
_cell_angle_beta   64.08037
_cell_angle_gamma  37.40689
_cell_volume       286.47128
_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 0.30579 0.30579 0.69421 1.00000
  Th2 Th 0.69421 0.69421 0.30579 1.00000
  Th3 Th 0.70413 0.06452 0.93548 1.00000
  Th4 Th 0.29587 0.93548 0.06452 1.00000
  Th5 Th 0.06452 0.70413 0.29587 1.00000
  Th6 Th 0.93548 0.29587 0.70413 1.00000
  In1 In 0.29131 0.70869 0.70869 1.00000
  In2 In 0.70869 0.29131 0.29131 1.00000
  Re1 Re 0.25000 0.25000 0.25000 1.00000
  Re2 Re 0.75000 0.75000 0.75000 1.00000
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