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SrPr7Co3

Alexandria ALEX

Alex-ID: agm012822178 · Space group: Cm (#8)

Basic Information

Formula
SrPr7Co3
Alex-ID
agm012822178
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
345.11
ų
Cell a
7.7141
Å
Cell b
7.7141
Å
Cell c
9.7877
Å
α angle
51.04
°
β angle
51.04
°
γ angle
58.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr7Co3
Sr
1.00 · 9.1%
Pr
7.00 · 63.6%
Co
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-55.7080
eV
Raw total energy
-55.7080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
13.5180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Pr4Co PrCo Sr

Computed at

2024-07-08 14:19:28.857707

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: agm012822178).

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 agm012822178
data_agm012822178
_cell_length_a     7.71410
_cell_length_b     7.71410
_cell_length_c     9.78769
_cell_angle_alpha  51.03650
_cell_angle_beta   51.03650
_cell_angle_gamma  58.96419
_cell_volume       345.10677
_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
  Sr1 Sr 0.73357 0.73357 0.93758 1.00000
  Pr1 Pr 0.33647 0.33647 0.40455 1.00000
  Pr2 Pr 0.30201 0.30201 0.80800 1.00000
  Pr3 Pr 0.87962 0.87962 0.32618 1.00000
  Pr4 Pr 0.78588 0.30469 0.82395 1.00000
  Pr5 Pr 0.30469 0.78588 0.82395 1.00000
  Pr6 Pr 0.87489 0.34965 0.36350 1.00000
  Pr7 Pr 0.34965 0.87489 0.36350 1.00000
  Co1 Co 0.04440 0.04440 0.62105 1.00000
  Co2 Co 0.02890 0.63441 0.59828 1.00000
  Co3 Co 0.63441 0.02890 0.59828 1.00000
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