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Sr3Pm(PaSb3)2

Alexandria ALEX

Alex-ID: agm040352805 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Pm(PaSb3)2
Alex-ID
agm040352805
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.33
ų
Cell a
7.8755
Å
Cell b
7.8755
Å
Cell c
8.0420
Å
α angle
80.60
°
β angle
99.40
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pm(PaSb3)2
Sr
3.00 · 25.0%
Pm
1.00 · 8.3%
Pa
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8780
eV/atom
Corrected total energy
-64.0865
eV
Raw total energy
-64.0865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.8897
Total magnetisation
0.9045
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sr2PaSb3 Pm5PaSb6 Pa3Sb4 Pa3Sb

Computed at

2025-02-26 03:45:39

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: agm040352805).

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 agm040352805
data_agm040352805
_cell_length_a     7.87551
_cell_length_b     7.87551
_cell_length_c     8.04196
_cell_angle_alpha  80.59684
_cell_angle_beta   99.40316
_cell_angle_gamma  60.01455
_cell_volume       408.32533
_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
  Sr1 Sr 0.16363 0.16363 0.00000 1.00000
  Sr2 Sr 0.83637 0.83637 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33274 0.33274 0.50000 1.00000
  Pa2 Pa 0.66726 0.66726 0.50000 1.00000
  Sb1 Sb 0.41767 0.92509 0.72399 1.00000
  Sb2 Sb 0.26866 0.73134 0.27694 1.00000
  Sb3 Sb 0.58233 0.07491 0.27601 1.00000
  Sb4 Sb 0.07491 0.58233 0.72399 1.00000
  Sb5 Sb 0.73134 0.26866 0.72306 1.00000
  Sb6 Sb 0.92509 0.41767 0.27601 1.00000
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