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Pr2Ho4Sc

Alexandria ALEX

Alex-ID: agm005869720 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Ho4Sc
Alex-ID
agm005869720
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
452.66
ų
Cell a
6.9001
Å
Cell b
6.9001
Å
Cell c
11.1927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho4Sc
Pr
4.00 · 28.6%
Ho
8.00 · 57.1%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
0.1922
eV/atom
Corrected total energy
-65.7366
eV
Raw total energy
-65.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
19.5939
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_3082_spg63

Decomposition

Pr2Ho7 Pr Sc

Computed at

2023-10-19 19:28:31

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: agm005869720).

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 agm005869720
data_agm005869720
_cell_length_a     6.90012
_cell_length_b     6.90011
_cell_length_c     11.19266
_cell_angle_alpha  89.99971
_cell_angle_beta   89.99972
_cell_angle_gamma  121.85020
_cell_volume       452.66183
_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 0.53577 0.46423 0.75000 1.00000
  Pr2 Pr 0.82420 0.17580 0.75000 1.00000
  Pr3 Pr 0.46423 0.53577 0.25000 1.00000
  Pr4 Pr 0.17580 0.82420 0.25000 1.00000
  Ho1 Ho 0.22133 0.22133 0.49999 1.00000
  Ho2 Ho 0.72236 0.27765 0.04418 1.00000
  Ho3 Ho 0.72235 0.27764 0.45582 1.00000
  Ho4 Ho 0.77867 0.77867 0.00001 1.00000
  Ho5 Ho 0.22133 0.22133 0.99999 1.00000
  Ho6 Ho 0.27765 0.72236 0.54418 1.00000
  Ho7 Ho 0.27764 0.72235 0.95582 1.00000
  Ho8 Ho 0.77867 0.77867 0.50001 1.00000
  Sc1 Sc 0.89836 0.10164 0.25000 1.00000
  Sc2 Sc 0.10164 0.89836 0.75000 1.00000
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