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Pr5Sm2HoTh

Alexandria ALEX

Alex-ID: agm005166305 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5Sm2HoTh
Alex-ID
agm005166305
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
642.84
ų
Cell a
5.4775
Å
Cell b
11.3624
Å
Cell c
10.6427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm2HoTh
Pr
10.00 · 55.6%
Sm
4.00 · 22.2%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
0.1395
eV/atom
Corrected total energy
-88.2238
eV
Raw total energy
-88.2238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
25.1103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

PrSm4 Pr HoTh

Computed at

2023-01-25 22:50:29.130532

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: agm005166305).

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 agm005166305
data_agm005166305
_cell_length_a     5.47748
_cell_length_b     11.36243
_cell_length_c     10.64268
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  103.94761
_cell_volume       642.84442
_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 0.37238 0.74476 0.00825 1.00000
  Pr2 Pr 0.72296 0.44592 0.81682 1.00000
  Pr3 Pr 0.50008 0.00017 0.75796 1.00000
  Pr4 Pr 0.27742 0.55484 0.70018 1.00000
  Pr5 Pr 0.00185 0.00370 0.50811 1.00000
  Pr6 Pr 0.62762 0.25524 0.50824 1.00000
  Pr7 Pr 0.27705 0.55410 0.31682 1.00000
  Pr8 Pr 0.49990 0.99980 0.25796 1.00000
  Pr9 Pr 0.72259 0.44518 0.20018 1.00000
  Pr10 Pr 0.99814 0.99628 0.00813 1.00000
  Sm1 Sm 0.88744 0.77488 0.75329 1.00000
  Sm2 Sm 0.11285 0.22571 0.76282 1.00000
  Sm3 Sm 0.11256 0.22511 0.25330 1.00000
  Sm4 Sm 0.88715 0.77429 0.26282 1.00000
  Ho1 Ho 0.60224 0.20448 0.00811 1.00000
  Ho2 Ho 0.39776 0.79552 0.50811 1.00000
  Th1 Th 0.78870 0.57740 0.50841 1.00000
  Th2 Th 0.21131 0.42262 0.00842 1.00000
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