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PrY(ThIn2)2

Alexandria ALEX

Alex-ID: agm038017252 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrY(ThIn2)2
Alex-ID
agm038017252
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.40
ų
Cell a
5.0117
Å
Cell b
5.0117
Å
Cell c
9.0135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY(ThIn2)2
Pr
1.00 · 12.5%
Y
1.00 · 12.5%
Th
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3684
eV/atom
Corrected total energy
-40.1177
eV
Raw total energy
-40.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2746
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

YIn Th3In Pr3In5 ThIn

Computed at

2025-07-01 13:46:53

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: agm038017252).

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 agm038017252
data_agm038017252
_cell_length_a     5.01172
_cell_length_b     5.01172
_cell_length_c     9.01350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.39561
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.25459 1.00000
  In2 In 0.00000 0.50000 0.74541 1.00000
  In3 In 0.50000 0.00000 0.25459 1.00000
  In4 In 0.50000 0.00000 0.74541 1.00000
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