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Pm4Sm5In

Alexandria ALEX

Alex-ID: agm006080321 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm4Sm5In
Alex-ID
agm006080321
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
327.13
ų
Cell a
4.2342
Å
Cell b
4.2342
Å
Cell c
18.2470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm5In
Pm
4.00 · 40.0%
Sm
5.00 · 50.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-45.3074
eV
Raw total energy
-45.3074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1665
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

PmSm2 Pm5SmIn2 Sm

Computed at

2023-10-11 04:19:49

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: agm006080321).

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 agm006080321
data_agm006080321
_cell_length_a     4.23415
_cell_length_b     4.23416
_cell_length_c     18.24696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.13320
_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 0.00000 0.00000 0.19625 1.00000
  Pm2 Pm 0.00000 0.00000 0.39865 1.00000
  Pm3 Pm 0.00000 0.00000 0.60135 1.00000
  Pm4 Pm 0.00000 0.00000 0.80375 1.00000
  Sm1 Sm 0.50000 0.50000 0.08807 1.00000
  Sm2 Sm 0.50000 0.50000 0.29352 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.70648 1.00000
  Sm5 Sm 0.50000 0.50000 0.91193 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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