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Pr4Sm3Ho2

Alexandria ALEX

Alex-ID: agm003333533 · Space group: P3m1 (#156)

Basic Information

Formula
Pr4Sm3Ho2
Alex-ID
agm003333533
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
312.29
ų
Cell a
3.6433
Å
Cell b
3.6433
Å
Cell c
27.1668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3Ho2
Pr
4.00 · 44.4%
Sm
3.00 · 33.3%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-41.8215
eV
Raw total energy
-41.8214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7492
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2022-01-30 01:52:13.762598

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: agm003333533).

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 agm003333533
data_agm003333533
_cell_length_a     3.64331
_cell_length_b     3.64331
_cell_length_c     27.16676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       312.29188
_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 0.54578 1.00000
  Pr2 Pr 0.66667 0.33333 0.43200 1.00000
  Pr3 Pr 0.66667 0.33333 0.21199 1.00000
  Pr4 Pr 0.00000 0.00000 0.76837 1.00000
  Sm1 Sm 0.00000 0.00000 0.98222 1.00000
  Sm2 Sm 0.00000 0.00000 0.31987 1.00000
  Sm3 Sm 0.66667 0.33333 0.65627 1.00000
  Ho1 Ho 0.66667 0.33333 0.08523 1.00000
  Ho2 Ho 0.66667 0.33333 0.87542 1.00000
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