Navigation

HEAS Data Platform · Materials Science Database

PmPr2(ScIn2)3

Alexandria ALEX

Alex-ID: agm024646019 · Space group: C2/m (#12)

Basic Information

Formula
PmPr2(ScIn2)3
Alex-ID
agm024646019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.25
ų
Cell a
5.2347
Å
Cell b
8.2868
Å
Cell c
8.3894
Å
α angle
66.68
°
β angle
71.74
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2(ScIn2)3
Pm
1.00 · 8.3%
Pr
2.00 · 16.7%
Sc
3.00 · 25.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.4430
eV/atom
Corrected total energy
-55.2469
eV
Raw total energy
-55.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.6215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_492_spg12

Decomposition

PmPr2In3 ScIn

Computed at

2025-03-09 06:29:06

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: agm024646019).

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 agm024646019
data_agm024646019
_cell_length_a     5.23475
_cell_length_b     8.28681
_cell_length_c     8.38936
_cell_angle_alpha  66.67984
_cell_angle_beta   71.73808
_cell_angle_gamma  71.34157
_cell_volume       309.25347
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33353 0.33266 0.99982 1.00000
  Pr2 Pr 0.66647 0.66734 0.00018 1.00000
  Sc1 Sc 0.16498 0.16753 0.50085 1.00000
  Sc2 Sc 0.83502 0.83247 0.49915 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  In1 In 0.40732 0.90796 0.27880 1.00000
  In2 In 0.25970 0.76117 0.72078 1.00000
  In3 In 0.59268 0.09204 0.72120 1.00000
  In4 In 0.07350 0.57464 0.27879 1.00000
  In5 In 0.74030 0.23883 0.27922 1.00000
  In6 In 0.92650 0.42536 0.72121 1.00000
Get direct link