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Pr14HoSc

Alexandria ALEX

Alex-ID: agm005776506 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr14HoSc
Alex-ID
agm005776506
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
561.30
ų
Cell a
7.3473
Å
Cell b
7.3473
Å
Cell c
10.3978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr14HoSc
Pr
14.00 · 87.5%
Ho
1.00 · 6.3%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-77.4793
eV
Raw total energy
-77.4793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.8211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Pr2Ho7 Pr Sc

Computed at

2023-07-19 03:24:41.671312

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: agm005776506).

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 agm005776506
data_agm005776506
_cell_length_a     7.34730
_cell_length_b     7.34730
_cell_length_c     10.39777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99966
_cell_volume       561.30108
_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 0.37487 0.62513 0.50000 1.00000
  Pr2 Pr 0.87520 0.12480 0.50000 1.00000
  Pr3 Pr 0.87484 0.62483 0.00000 1.00000
  Pr4 Pr 0.87502 0.62496 0.50000 1.00000
  Pr5 Pr 0.37517 0.12516 0.00000 1.00000
  Pr6 Pr 0.37504 0.12498 0.50000 1.00000
  Pr7 Pr 0.62702 0.87703 0.75536 1.00000
  Pr8 Pr 0.62702 0.87703 0.24464 1.00000
  Pr9 Pr 0.12297 0.37298 0.75536 1.00000
  Pr10 Pr 0.12297 0.37298 0.24464 1.00000
  Pr11 Pr 0.12271 0.87729 0.75554 1.00000
  Pr12 Pr 0.12271 0.87729 0.24446 1.00000
  Pr13 Pr 0.62729 0.37271 0.75521 1.00000
  Pr14 Pr 0.62729 0.37271 0.24479 1.00000
  Ho1 Ho 0.37497 0.62503 0.00000 1.00000
  Sc1 Sc 0.87490 0.12510 0.00000 1.00000
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