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Sr8Pr3Ho

Alexandria ALEX

Alex-ID: agm013136436 · Space group: C2 (#5)

Basic Information

Formula
Sr8Pr3Ho
Alex-ID
agm013136436
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
582.36
ų
Cell a
6.7687
Å
Cell b
9.1995
Å
Cell c
10.6268
Å
α angle
110.77
°
β angle
108.31
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Pr3Ho
Sr
8.00 · 66.7%
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
0.1619
eV/atom
Corrected total energy
-30.5037
eV
Raw total energy
-30.5037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
19.6895
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C8_45_spg12

Decomposition

Pr2Ho7 Sr Pr

Computed at

2024-06-01 20:40:51.341589

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: agm013136436).

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 agm013136436
data_agm013136436
_cell_length_a     6.76872
_cell_length_b     9.19949
_cell_length_c     10.62681
_cell_angle_alpha  110.77067
_cell_angle_beta   108.31074
_cell_angle_gamma  90.25695
_cell_volume       582.35596
_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 0.35891 0.76403 0.89981 1.00000
  Sr2 Sr 0.33097 0.29250 0.83830 1.00000
  Sr3 Sr 0.89808 0.06313 0.96695 1.00000
  Sr4 Sr 0.12286 0.34267 0.42120 1.00000
  Sr5 Sr 0.94178 0.53301 0.06140 1.00000
  Sr6 Sr 0.16940 0.81238 0.51563 1.00000
  Sr7 Sr 0.70218 0.11152 0.58302 1.00000
  Sr8 Sr 0.73259 0.58271 0.64421 1.00000
  Pr1 Pr 0.51763 0.24822 0.21299 1.00000
  Pr2 Pr 0.78570 0.93772 0.24054 1.00000
  Pr3 Pr 0.54301 0.62785 0.26961 1.00000
  Ho1 Ho 0.28404 0.93834 0.24228 1.00000
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