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Sr3Er(PaSb3)2

Alexandria ALEX

Alex-ID: agm032132311 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Er(PaSb3)2
Alex-ID
agm032132311
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.68
ų
Cell a
10.2547
Å
Cell b
10.2547
Å
Cell c
9.2034
Å
α angle
75.38
°
β angle
104.62
°
γ angle
154.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Er(PaSb3)2
Sr
3.00 · 25.0%
Er
1.00 · 8.3%
Pa
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.8541
eV/atom
Corrected total energy
-63.6126
eV
Raw total energy
-63.6125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.1790
Total magnetisation
0.9334
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sr2PaSb3 Pa3Sb4 ErSb Pa3Sb

Computed at

2025-02-03 06:06:18

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: agm032132311).

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 agm032132311
data_agm032132311
_cell_length_a     10.25467
_cell_length_b     10.25467
_cell_length_c     9.20343
_cell_angle_alpha  75.37660
_cell_angle_beta   104.62340
_cell_angle_gamma  154.48475
_cell_volume       402.67893
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.83476 0.16524 0.16664 1.00000
  Sr3 Sr 0.16524 0.83476 0.83336 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.83586 0.16414 0.67093 1.00000
  Pa2 Pa 0.16414 0.83586 0.32907 1.00000
  Sb1 Sb 0.33824 0.66176 0.89998 1.00000
  Sb2 Sb 0.67437 0.32563 0.56629 1.00000
  Sb3 Sb 0.66176 0.33824 0.10002 1.00000
  Sb4 Sb 0.00700 0.99300 0.23749 1.00000
  Sb5 Sb 0.99300 0.00700 0.76251 1.00000
  Sb6 Sb 0.32563 0.67437 0.43371 1.00000
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