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PrTh2Sc

Alexandria ALEX

Alex-ID: agm005709499 · Space group: P4/nmm (#129)

Basic Information

Formula
PrTh2Sc
Alex-ID
agm005709499
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
250.63
ų
Cell a
3.5793
Å
Cell b
3.5793
Å
Cell c
19.5626
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh2Sc
Pr
2.00 · 25.0%
Th
4.00 · 50.0%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-51.4681
eV
Raw total energy
-51.4681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.1626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5722_spg129

Decomposition

Pr Th Sc

Computed at

2023-07-14 17:59:39.554138

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: agm005709499).

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 agm005709499
data_agm005709499
_cell_length_a     3.57933
_cell_length_b     3.57933
_cell_length_c     19.56255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01315
_cell_angle_gamma  90.00000
_cell_volume       250.62824
_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 0.25074 0.25000 0.42429 1.00000
  Pr2 Pr 0.74926 0.75000 0.57571 1.00000
  Th1 Th 0.24914 0.25000 0.70361 1.00000
  Th2 Th 0.75086 0.75000 0.29639 1.00000
  Th3 Th 0.24976 0.25000 0.93761 1.00000
  Th4 Th 0.75024 0.75000 0.06239 1.00000
  Sc1 Sc 0.25062 0.25000 0.18141 1.00000
  Sc2 Sc 0.74938 0.75000 0.81859 1.00000
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