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PmSm2ScSb4

Alexandria ALEX

Alex-ID: agm004841002 · Space group: P2/m (#10)

Basic Information

Formula
PmSm2ScSb4
Alex-ID
agm004841002
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.08
ų
Cell a
4.4116
Å
Cell b
7.6284
Å
Cell c
7.6316
Å
α angle
109.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2ScSb4
Pm
1.00 · 12.5%
Sm
2.00 · 25.0%
Sc
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.0944
eV/atom
Corrected total energy
-45.7739
eV
Raw total energy
-45.7739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
1.1486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PmSm3Sb4 Pm3SmSb4 ScSb

Computed at

2022-07-20 08:01:56.595143

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: agm004841002).

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 agm004841002
data_agm004841002
_cell_length_a     4.41160
_cell_length_b     7.62836
_cell_length_c     7.63162
_cell_angle_alpha  109.51030
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.08172
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23614 0.23707 1.00000
  Sb2 Sb 0.50000 0.76386 0.76293 1.00000
  Sb3 Sb 0.00000 0.24242 0.75570 1.00000
  Sb4 Sb 0.00000 0.75758 0.24430 1.00000
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