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PmSmSb2

Alexandria ALEX

Alex-ID: agm013352249 · Space group: I4_1/amd (#141)

Basic Information

Formula
PmSmSb2
Alex-ID
agm013352249
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
254.62
ų
Cell a
7.7642
Å
Cell b
7.7642
Å
Cell c
7.7642
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmSb2
Pm
2.00 · 25.0%
Sm
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1808
eV/atom
Corrected total energy
-44.8846
eV
Raw total energy
-44.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
1.4365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8651_spg9

Decomposition

Pm3SmSb4 PmSm3Sb4

Computed at

2025-01-19 04:47:22

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: agm013352249).

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 agm013352249
data_agm013352249
_cell_length_a     7.76419
_cell_length_b     7.76419
_cell_length_c     7.76419
_cell_angle_alpha  131.83019
_cell_angle_beta   131.83019
_cell_angle_gamma  70.49736
_cell_volume       254.62367
_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 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.50051 0.00051 0.50000 1.00000
  Sb2 Sb 0.75051 0.75051 0.00000 1.00000
  Sb3 Sb 0.99949 0.49949 0.50000 1.00000
  Sb4 Sb 0.24949 0.24949 0.00000 1.00000
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