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ThInRu

Alexandria ALEX

Alex-ID: agm005673829 · Space group: Pmma (#51)

Basic Information

Formula
ThInRu
Alex-ID
agm005673829
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
415.06
ų
Cell a
4.0182
Å
Cell b
7.9652
Å
Cell c
12.9679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThInRu
Th
6.00 · 33.3%
In
6.00 · 33.3%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.4145
eV/atom
Corrected total energy
-124.2685
eV
Raw total energy
-124.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

ThInRu

Computed at

2023-06-18 09:19:33.812787

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: agm005673829).

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 agm005673829
data_agm005673829
_cell_length_a     4.01825
_cell_length_b     7.96525
_cell_length_c     12.96792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.05573
_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 0.00000 0.22204 0.95728 1.00000
  Th2 Th 0.00000 0.77796 0.04272 1.00000
  Th3 Th 0.00000 0.22204 0.54272 1.00000
  Th4 Th 0.00000 0.77796 0.45728 1.00000
  Th5 Th 0.00000 0.15445 0.25000 1.00000
  Th6 Th 0.00000 0.84555 0.75000 1.00000
  In1 In 0.50000 0.44418 0.12248 1.00000
  In2 In 0.50000 0.55582 0.87752 1.00000
  In3 In 0.50000 0.44418 0.37752 1.00000
  In4 In 0.50000 0.55582 0.62248 1.00000
  In5 In 0.50000 0.81943 0.25000 1.00000
  In6 In 0.50000 0.18057 0.75000 1.00000
  Ru1 Ru 0.50000 0.08643 0.09757 1.00000
  Ru2 Ru 0.50000 0.91357 0.90243 1.00000
  Ru3 Ru 0.50000 0.08643 0.40243 1.00000
  Ru4 Ru 0.50000 0.91357 0.59757 1.00000
  Ru5 Ru 0.00000 0.58302 0.25000 1.00000
  Ru6 Ru 0.00000 0.41698 0.75000 1.00000
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