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PrHo14Sc

Alexandria ALEX

Alex-ID: agm005776500 · Space group: P4/mmm (#123)

Basic Information

Formula
PrHo14Sc
Alex-ID
agm005776500
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
492.65
ų
Cell a
7.0420
Å
Cell b
7.0420
Å
Cell c
9.9345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo14Sc
Pr
1.00 · 6.3%
Ho
14.00 · 87.5%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-74.8023
eV
Raw total energy
-74.8023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.2806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

PrHo8 Ho Sc

Computed at

2023-07-19 03:41:03.968758

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: agm005776500).

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 agm005776500
data_agm005776500
_cell_length_a     7.04201
_cell_length_b     7.04201
_cell_length_c     9.93447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97863
_cell_volume       492.64944
_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 0.62500 0.37500 0.50000 1.00000
  Ho1 Ho 0.12500 0.87500 0.00000 1.00000
  Ho2 Ho 0.62497 0.37503 0.00000 1.00000
  Ho3 Ho 0.12496 0.37495 0.50000 1.00000
  Ho4 Ho 0.12500 0.37502 0.00000 1.00000
  Ho5 Ho 0.62505 0.87504 0.50000 1.00000
  Ho6 Ho 0.62498 0.87500 0.00000 1.00000
  Ho7 Ho 0.37236 0.12236 0.74911 1.00000
  Ho8 Ho 0.37236 0.12236 0.25089 1.00000
  Ho9 Ho 0.87764 0.62764 0.74911 1.00000
  Ho10 Ho 0.87764 0.62764 0.25089 1.00000
  Ho11 Ho 0.37255 0.62745 0.74914 1.00000
  Ho12 Ho 0.37255 0.62745 0.25086 1.00000
  Ho13 Ho 0.87745 0.12255 0.74919 1.00000
  Ho14 Ho 0.87745 0.12255 0.25081 1.00000
  Sc1 Sc 0.12504 0.87496 0.50000 1.00000
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