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Pm5Sm12Tm

Alexandria ALEX

Alex-ID: agm006071978 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Sm12Tm
Alex-ID
agm006071978
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
606.83
ų
Cell a
11.9871
Å
Cell b
10.5575
Å
Cell c
5.8247
Å
α angle
89.99
°
β angle
89.98
°
γ angle
55.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm12Tm
Pm
5.00 · 27.8%
Sm
12.00 · 66.7%
Tm
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
0.0856
eV/atom
Corrected total energy
-83.3665
eV
Raw total energy
-83.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
27.1492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_43_spg12

Decomposition

PmSm2 Pm2Sm3Tm Sm

Computed at

2023-08-11 18:49:17.684876

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: agm006071978).

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 agm006071978
data_agm006071978
_cell_length_a     11.98714
_cell_length_b     10.55747
_cell_length_c     5.82470
_cell_angle_alpha  89.98643
_cell_angle_beta   89.97610
_cell_angle_gamma  55.40941
_cell_volume       606.83458
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.13430 0.73142 0.50000 1.00000
  Pm3 Pm 0.86571 0.26859 0.50000 1.00000
  Pm4 Pm 0.63671 0.72659 0.00000 1.00000
  Pm5 Pm 0.36329 0.27342 1.00000 1.00000
  Sm1 Sm 0.80073 0.00000 0.48025 1.00000
  Sm2 Sm 0.19928 0.00000 0.51975 1.00000
  Sm3 Sm 0.70343 0.00000 0.97967 1.00000
  Sm4 Sm 0.29657 0.00000 0.02033 1.00000
  Sm5 Sm 0.33209 0.64119 0.99703 1.00000
  Sm6 Sm 0.02673 0.64119 0.00297 1.00000
  Sm7 Sm 0.97328 0.35882 0.99703 1.00000
  Sm8 Sm 0.66791 0.35882 0.00297 1.00000
  Sm9 Sm 0.47151 0.36048 0.50306 1.00000
  Sm10 Sm 0.83199 0.63952 0.50306 1.00000
  Sm11 Sm 0.16801 0.36048 0.49694 1.00000
  Sm12 Sm 0.52849 0.63952 0.49694 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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