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Pr5Sm4Ho3

Alexandria ALEX

Alex-ID: agm005698403 · Space group: P-1 (#2)

Basic Information

Formula
Pr5Sm4Ho3
Alex-ID
agm005698403
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
408.40
ų
Cell a
7.2670
Å
Cell b
11.5059
Å
Cell c
13.1221
Å
α angle
151.30
°
β angle
56.47
°
γ angle
129.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm4Ho3
Pr
5.00 · 41.7%
Sm
4.00 · 33.3%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-56.3268
eV
Raw total energy
-56.3268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.3262
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2023-06-29 13:22:06.463422

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: agm005698403).

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 agm005698403
data_agm005698403
_cell_length_a     7.26699
_cell_length_b     11.50592
_cell_length_c     13.12209
_cell_angle_alpha  151.30135
_cell_angle_beta   56.46816
_cell_angle_gamma  129.18190
_cell_volume       408.39606
_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 0.33452 0.66446 0.82997 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.75027 0.49729 0.99783 1.00000
  Pr4 Pr 0.24973 0.50271 0.00217 1.00000
  Pr5 Pr 0.66548 0.33554 0.17003 1.00000
  Sm1 Sm 0.91583 0.83156 0.66562 1.00000
  Sm2 Sm 0.83539 0.67023 0.83462 1.00000
  Sm3 Sm 0.16461 0.32977 0.16538 1.00000
  Sm4 Sm 0.08417 0.16844 0.33438 1.00000
  Ho1 Ho 0.58393 0.16701 0.33336 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.41607 0.83299 0.66664 1.00000
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