Navigation

HEAS Data Platform · Materials Science Database

Pr2Th2In3

Alexandria ALEX

Alex-ID: agm008917945 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Th2In3
Alex-ID
agm008917945
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.31
ų
Cell a
7.8292
Å
Cell b
7.8292
Å
Cell c
8.4934
Å
α angle
67.91
°
β angle
67.91
°
γ angle
26.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th2In3
Pr
2.00 · 28.6%
Th
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
-0.1215
eV/atom
Corrected total energy
-33.5718
eV
Raw total energy
-33.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Pr3In5 Th PrIn

Computed at

2024-06-24 11:15:53.930753

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: agm008917945).

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 agm008917945
data_agm008917945
_cell_length_a     7.82925
_cell_length_b     7.82925
_cell_length_c     8.49338
_cell_angle_alpha  67.91244
_cell_angle_beta   67.91244
_cell_angle_gamma  26.37131
_cell_volume       213.31012
_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
  Pr1 Pr 0.42111 0.42111 0.73147 1.00000
  Pr2 Pr 0.57889 0.57889 0.26853 1.00000
  Th1 Th 0.14792 0.14792 0.57620 1.00000
  Th2 Th 0.85208 0.85208 0.42380 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.28632 0.28632 0.14319 1.00000
  In3 In 0.71368 0.71368 0.85681 1.00000
Get direct link