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PrSm2(Ho2Tm)2

Alexandria ALEX

Alex-ID: agm027770495 · Space group: C2/m (#12)

Basic Information

Formula
PrSm2(Ho2Tm)2
Alex-ID
agm027770495
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.13
ų
Cell a
9.4950
Å
Cell b
9.4950
Å
Cell c
9.5332
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(Ho2Tm)2
Pr
1.00 · 11.1%
Sm
2.00 · 22.2%
Ho
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-41.5243
eV
Raw total energy
-41.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

HoTm5 PrSm4 Sm2Ho7 PrSmHo4

Computed at

2025-01-06 22:08:01

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: agm027770495).

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 agm027770495
data_agm027770495
_cell_length_a     9.49498
_cell_length_b     9.49498
_cell_length_c     9.53319
_cell_angle_alpha  64.76140
_cell_angle_beta   115.23860
_cell_angle_gamma  158.23079
_cell_volume       287.13263
_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 0.00000 1.00000
  Sm1 Sm 0.33258 0.66742 0.00038 1.00000
  Sm2 Sm 0.66742 0.33258 0.99962 1.00000
  Ho1 Ho 0.81381 0.18619 0.66333 1.00000
  Ho2 Ho 0.18619 0.81381 0.33667 1.00000
  Ho3 Ho 0.51927 0.48073 0.33810 1.00000
  Ho4 Ho 0.48073 0.51927 0.66190 1.00000
  Tm1 Tm 0.85233 0.14767 0.33606 1.00000
  Tm2 Tm 0.14767 0.85233 0.66394 1.00000
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