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Pr8ScFe4

Alexandria ALEX

Alex-ID: agm097939700 · Space group: Pm (#6)

Basic Information

Formula
Pr8ScFe4
Alex-ID
agm097939700
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
352.13
ų
Cell a
3.8259
Å
Cell b
10.5411
Å
Cell c
10.0650
Å
α angle
60.17
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ScFe4
Pr
8.00 · 61.5%
Sc
1.00 · 7.7%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.1715
eV/atom
Corrected total energy
-76.2241
eV
Raw total energy
-76.2241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.3495
Total magnetisation
2.4967
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Pr ScFe2 Fe

Computed at

2025-06-22 12:34:48

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: agm097939700).

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 agm097939700
data_agm097939700
_cell_length_a     3.82585
_cell_length_b     10.54110
_cell_length_c     10.06502
_cell_angle_alpha  60.17181
_cell_angle_beta   89.99240
_cell_angle_gamma  90.02254
_cell_volume       352.13412
_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 0.23052 0.07187 0.30201 1.00000
  Pr2 Pr 0.73104 0.69946 0.99599 1.00000
  Pr3 Pr 0.23078 0.69771 0.68024 1.00000
  Pr4 Pr 0.23043 0.29480 0.70757 1.00000
  Pr5 Pr 0.23067 0.69044 0.30771 1.00000
  Pr6 Pr 0.72952 0.36666 0.34218 1.00000
  Pr7 Pr 0.73000 0.36879 0.97275 1.00000
  Pr8 Pr 0.73176 0.02105 0.65992 1.00000
  Sc1 Sc 0.73122 0.00042 0.03893 1.00000
  Fe1 Fe 0.23176 0.93962 0.90186 1.00000
  Fe2 Fe 0.23068 0.46345 0.10667 1.00000
  Fe3 Fe 0.73071 0.56313 0.57050 1.00000
  Fe4 Fe 0.73091 0.82257 0.41368 1.00000
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