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PrSm3Ho2

Alexandria ALEX

Alex-ID: agm033243471 · Space group: Cmmm (#65)

Basic Information

Formula
PrSm3Ho2
Alex-ID
agm033243471
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.47
ų
Cell a
8.0712
Å
Cell b
8.0712
Å
Cell c
5.0955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Ho2
Pr
1.00 · 16.7%
Sm
3.00 · 50.0%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-27.9830
eV
Raw total energy
-27.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
8.1985
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

PrSmHo4 Sm2Ho7 PrSm4

Computed at

2025-04-13 17:14:49

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: agm033243471).

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 agm033243471
data_agm033243471
_cell_length_a     8.07120
_cell_length_b     8.07120
_cell_length_c     5.09549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06376
_cell_volume       199.47263
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.83211 0.16789 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.16789 0.83211 0.00000 1.00000
  Ho1 Ho 0.33226 0.66774 0.50000 1.00000
  Ho2 Ho 0.66774 0.33226 0.50000 1.00000
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