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PmPr7Sc4

Alexandria ALEX

Alex-ID: agm006090657 · Space group: P-1 (#2)

Basic Information

Formula
PmPr7Sc4
Alex-ID
agm006090657
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.12
ų
Cell a
7.1868
Å
Cell b
9.5025
Å
Cell c
8.8060
Å
α angle
81.29
°
β angle
90.10
°
γ angle
40.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr7Sc4
Pm
1.00 · 8.3%
Pr
7.00 · 58.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-62.9804
eV
Raw total energy
-62.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
17.3617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Pm2Pr Pr Sc

Computed at

2023-08-14 16:39:26.088165

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: agm006090657).

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 agm006090657
data_agm006090657
_cell_length_a     7.18680
_cell_length_b     9.50245
_cell_length_c     8.80598
_cell_angle_alpha  81.28708
_cell_angle_beta   90.10096
_cell_angle_gamma  40.93017
_cell_volume       383.11843
_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 0.75888 0.50056 0.01173 1.00000
  Pr2 Pr 0.24112 0.49944 0.98827 1.00000
  Pr3 Pr 0.96672 0.29007 0.65801 1.00000
  Pr4 Pr 0.03328 0.70993 0.34199 1.00000
  Pr5 Pr 0.22661 0.77431 0.66385 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.77339 0.22569 0.33615 1.00000
  Sc1 Sc 0.53104 0.73100 0.33709 1.00000
  Sc2 Sc 0.46896 0.26900 0.66291 1.00000
  Sc3 Sc 0.70896 0.78932 0.65776 1.00000
  Sc4 Sc 0.29104 0.21068 0.34224 1.00000
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