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Sm2Er3PaSb6

Alexandria ALEX

Alex-ID: agm042018965 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Er3PaSb6
Alex-ID
agm042018965
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.54
ų
Cell a
7.6118
Å
Cell b
7.6118
Å
Cell c
7.5806
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er3PaSb6
Sm
2.00 · 16.7%
Er
3.00 · 25.0%
Pa
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.0168
eV/atom
Corrected total energy
-69.5696
eV
Raw total energy
-69.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.1991
Total magnetisation
0.2698
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Sm5PaSb6 Pa3Sb4 Pa3Sb ErSb

Computed at

2025-02-22 05:12:34

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: agm042018965).

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 agm042018965
data_agm042018965
_cell_length_a     7.61181
_cell_length_b     7.61181
_cell_length_c     7.58065
_cell_angle_alpha  80.38180
_cell_angle_beta   99.61820
_cell_angle_gamma  60.00640
_cell_volume       358.53697
_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
  Sm1 Sm 0.33415 0.33415 0.00000 1.00000
  Sm2 Sm 0.66585 0.66585 0.00000 1.00000
  Er1 Er 0.16940 0.16940 0.50000 1.00000
  Er2 Er 0.83060 0.83060 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41219 0.91538 0.25484 1.00000
  Sb2 Sb 0.24146 0.75854 0.74445 1.00000
  Sb3 Sb 0.58781 0.08462 0.74516 1.00000
  Sb4 Sb 0.08462 0.58781 0.25484 1.00000
  Sb5 Sb 0.75854 0.24146 0.25555 1.00000
  Sb6 Sb 0.91538 0.41219 0.74516 1.00000
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