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Pm5(PrSc2)2

Alexandria ALEX

Alex-ID: agm003360269 · Space group: Immm (#71)

Basic Information

Formula
Pm5(PrSc2)2
Alex-ID
agm003360269
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.99
ų
Cell a
3.4624
Å
Cell b
8.8681
Å
Cell c
12.4127
Å
α angle
110.93
°
β angle
98.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(PrSc2)2
Pm
5.00 · 45.5%
Pr
2.00 · 18.2%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.1354
eV/atom
Corrected total energy
-57.1576
eV
Raw total energy
-57.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0031
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Pm Pm2Pr Sc

Computed at

2022-02-05 14:40:39.581091

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: agm003360269).

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 agm003360269
data_agm003360269
_cell_length_a     3.46236
_cell_length_b     8.86814
_cell_length_c     12.41268
_cell_angle_alpha  110.92962
_cell_angle_beta   98.01711
_cell_angle_gamma  90.00000
_cell_volume       351.99025
_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 0.86167 0.06301 0.72334 1.00000
  Pm2 Pm 0.86167 0.66033 0.72334 1.00000
  Pm3 Pm 0.13833 0.33967 0.27666 1.00000
  Pm4 Pm 0.13833 0.93699 0.27666 1.00000
  Pm5 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.26880 0.26880 0.53759 1.00000
  Pr2 Pr 0.73120 0.73120 0.46241 1.00000
  Sc1 Sc 0.00000 0.32571 0.00000 1.00000
  Sc2 Sc 0.59283 0.59283 0.18565 1.00000
  Sc3 Sc 1.00000 0.67429 1.00000 1.00000
  Sc4 Sc 0.40717 0.40717 0.81435 1.00000
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