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YTh2In3

Alexandria ALEX

Alex-ID: agm017297306 · Space group: Cmmm (#65)

Basic Information

Formula
YTh2In3
Alex-ID
agm017297306
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.98
ų
Cell a
7.8506
Å
Cell b
7.8506
Å
Cell c
9.0792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2In3
Y
2.00 · 16.7%
Th
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-63.1945
eV
Raw total energy
-63.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.2013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

ThIn YIn

Computed at

2025-04-15 10:55:15

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: agm017297306).

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 agm017297306
data_agm017297306
_cell_length_a     7.85062
_cell_length_b     7.85062
_cell_length_c     9.07917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09990
_cell_volume       335.97716
_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
  Y1 Y 0.33326 0.66674 0.50000 1.00000
  Y2 Y 0.66674 0.33326 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33353 0.66647 0.00000 1.00000
  Th4 Th 0.66647 0.33353 0.00000 1.00000
  In1 In 0.83085 0.16915 0.25601 1.00000
  In2 In 0.50000 0.50000 0.74443 1.00000
  In3 In 0.16915 0.83085 0.74399 1.00000
  In4 In 0.83085 0.16915 0.74399 1.00000
  In5 In 0.16915 0.83085 0.25601 1.00000
  In6 In 0.50000 0.50000 0.25557 1.00000
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