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PrSm3YTm

Alexandria ALEX

Alex-ID: agm021663369 · Space group: Cmcm (#63)

Basic Information

Formula
PrSm3YTm
Alex-ID
agm021663369
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
398.22
ų
Cell a
9.5777
Å
Cell b
9.5777
Å
Cell c
11.6879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3YTm
Pr
2.00 · 16.7%
Sm
6.00 · 50.0%
Y
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-59.7812
eV
Raw total energy
-59.7812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
14.1955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_894_spg63

Decomposition

PrSm4 PrY2 YTm2

Computed at

2025-01-19 13:31:09

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: agm021663369).

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 agm021663369
data_agm021663369
_cell_length_a     9.57771
_cell_length_b     9.57771
_cell_length_c     11.68790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.19668
_cell_volume       398.22395
_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
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33210 0.66790 0.49758 1.00000
  Sm2 Sm 0.66790 0.33210 0.50242 1.00000
  Sm3 Sm 0.66790 0.33210 0.99758 1.00000
  Sm4 Sm 0.33210 0.66790 0.00242 1.00000
  Sm5 Sm 0.88697 0.11303 0.75000 1.00000
  Sm6 Sm 0.11303 0.88697 0.25000 1.00000
  Y1 Y 0.55692 0.44308 0.75000 1.00000
  Y2 Y 0.44308 0.55692 0.25000 1.00000
  Tm1 Tm 0.22202 0.77798 0.75000 1.00000
  Tm2 Tm 0.77798 0.22202 0.25000 1.00000
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