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PrSm2Ho5Th

Alexandria ALEX

Alex-ID: agm005166304 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrSm2Ho5Th
Alex-ID
agm005166304
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
593.97
ų
Cell a
5.6452
Å
Cell b
10.4435
Å
Cell c
10.4643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Ho5Th
Pr
2.00 · 11.1%
Sm
4.00 · 22.2%
Ho
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
0.1684
eV/atom
Corrected total energy
-86.0612
eV
Raw total energy
-86.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
29.2326
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Ho2Th PrSm4 Sm2Ho7 PrSmHo4

Computed at

2023-01-19 13:54:35.853873

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: agm005166304).

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 agm005166304
data_agm005166304
_cell_length_a     5.64522
_cell_length_b     10.44345
_cell_length_c     10.46433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.68067
_cell_volume       593.97086
_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 0.58719 0.17438 0.94756 1.00000
  Pr2 Pr 0.41281 0.82562 0.44756 1.00000
  Sm1 Sm 0.88676 0.77351 0.81991 1.00000
  Sm2 Sm 0.11589 0.23179 0.72929 1.00000
  Sm3 Sm 0.11324 0.22649 0.31991 1.00000
  Sm4 Sm 0.88411 0.76821 0.22929 1.00000
  Ho1 Ho 0.38731 0.77462 0.02415 1.00000
  Ho2 Ho 0.72436 0.44873 0.81755 1.00000
  Ho3 Ho 0.47819 0.95639 0.73643 1.00000
  Ho4 Ho 0.29811 0.59621 0.71029 1.00000
  Ho5 Ho 0.98342 0.96684 0.52414 1.00000
  Ho6 Ho 0.61269 0.22538 0.52415 1.00000
  Ho7 Ho 0.27564 0.55127 0.31755 1.00000
  Ho8 Ho 0.52181 0.04361 0.23643 1.00000
  Ho9 Ho 0.70189 0.40379 0.21029 1.00000
  Ho10 Ho 0.01658 0.03316 0.02414 1.00000
  Th1 Th 0.79876 0.59753 0.51466 1.00000
  Th2 Th 0.20124 0.40247 0.01466 1.00000
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