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Pm2Sm(ThSb2)3

Alexandria ALEX

Alex-ID: agm040761839 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm(ThSb2)3
Alex-ID
agm040761839
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.57
ų
Cell a
7.7957
Å
Cell b
7.7957
Å
Cell c
7.7655
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm(ThSb2)3
Pm
2.00 · 16.7%
Sm
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.0567
eV/atom
Corrected total energy
-73.9066
eV
Raw total energy
-73.9066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm2Sm(ThSb2)3

Computed at

2025-01-01 05:01:40

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: agm040761839).

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 agm040761839
data_agm040761839
_cell_length_a     7.79568
_cell_length_b     7.79568
_cell_length_c     7.76554
_cell_angle_alpha  80.36815
_cell_angle_beta   99.63185
_cell_angle_gamma  60.09358
_cell_volume       385.57431
_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 0.33353 0.33353 0.00000 1.00000
  Pm2 Pm 0.66647 0.66647 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.16699 0.16699 0.50000 1.00000
  Th2 Th 0.83301 0.83301 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.41529 0.91734 0.24832 1.00000
  Sb2 Sb 0.24953 0.75047 0.75122 1.00000
  Sb3 Sb 0.58471 0.08266 0.75168 1.00000
  Sb4 Sb 0.08266 0.58471 0.24832 1.00000
  Sb5 Sb 0.75047 0.24953 0.24878 1.00000
  Sb6 Sb 0.91734 0.41529 0.75168 1.00000
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