Navigation

HEAS Data Platform · Materials Science Database

Pm5(Sm6Th)2

Alexandria ALEX

Alex-ID: agm005650157 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(Sm6Th)2
Alex-ID
agm005650157
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
643.70
ų
Cell a
6.2969
Å
Cell b
9.6085
Å
Cell c
14.9569
Å
α angle
129.92
°
β angle
85.90
°
γ angle
109.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Sm6Th)2
Pm
5.00 · 26.3%
Sm
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-94.7276
eV
Raw total energy
-94.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_342_spg2

Decomposition

SmTh4 PmSm2 Sm

Computed at

2023-06-26 10:16:36.534249

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: agm005650157).

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 agm005650157
data_agm005650157
_cell_length_a     6.29693
_cell_length_b     9.60849
_cell_length_c     14.95694
_cell_angle_alpha  129.91609
_cell_angle_beta   85.90235
_cell_angle_gamma  109.11561
_cell_volume       643.69585
_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 0.63375 0.69182 0.76905 1.00000
  Pm2 Pm 0.42108 0.79040 0.34201 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.57892 0.20960 0.65799 1.00000
  Pm5 Pm 0.36625 0.30818 0.23095 1.00000
  Sm1 Sm 0.89517 0.05555 0.28945 1.00000
  Sm2 Sm 0.15819 0.42535 0.81669 1.00000
  Sm3 Sm 0.74378 0.64077 0.97590 1.00000
  Sm4 Sm 0.94599 0.52258 0.39151 1.00000
  Sm5 Sm 0.52500 0.73571 0.55153 1.00000
  Sm6 Sm 0.67993 0.15438 0.87035 1.00000
  Sm7 Sm 0.32007 0.84562 0.12965 1.00000
  Sm8 Sm 0.05401 0.47742 0.60849 1.00000
  Sm9 Sm 0.47500 0.26429 0.44847 1.00000
  Sm10 Sm 0.84181 0.57465 0.18331 1.00000
  Sm11 Sm 0.25622 0.35923 0.02410 1.00000
  Sm12 Sm 0.10483 0.94445 0.71055 1.00000
  Th1 Th 0.78821 0.10137 0.07609 1.00000
  Th2 Th 0.21179 0.89863 0.92391 1.00000
Get direct link