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Pm3(SmIn2)2

Alexandria ALEX

Alex-ID: agm003336397 · Space group: Cmce (#64)

Basic Information

Formula
Pm3(SmIn2)2
Alex-ID
agm003336397
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
562.52
ų
Cell a
7.2551
Å
Cell b
9.6906
Å
Cell c
8.7850
Å
α angle
90.00
°
β angle
114.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmIn2)2
Pm
6.00 · 33.3%
Sm
4.00 · 22.2%
In
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.2573
eV/atom
Corrected total energy
-74.1868
eV
Raw total energy
-74.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
11.7999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Sm2In Pm2SmIn3 Pm5In3

Computed at

2022-01-29 16:37:30.311018

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: agm003336397).

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 agm003336397
data_agm003336397
_cell_length_a     7.25511
_cell_length_b     9.69057
_cell_length_c     8.78497
_cell_angle_alpha  90.00000
_cell_angle_beta   114.38889
_cell_angle_gamma  90.00000
_cell_volume       562.52179
_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 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.52863 0.75000 0.55726 1.00000
  Pm4 Pm 0.97137 0.25000 0.44274 1.00000
  Pm5 Pm 0.47137 0.25000 0.44274 1.00000
  Pm6 Pm 0.02863 0.75000 0.55726 1.00000
  Sm1 Sm 0.10667 0.55521 0.21335 1.00000
  Sm2 Sm 0.89333 0.44479 0.78665 1.00000
  Sm3 Sm 0.39333 0.05521 0.78665 1.00000
  Sm4 Sm 0.60667 0.94479 0.21335 1.00000
  In1 In 0.72960 0.75000 0.95921 1.00000
  In2 In 0.77040 0.25000 0.04079 1.00000
  In3 In 0.27040 0.25000 0.04079 1.00000
  In4 In 0.22960 0.75000 0.95921 1.00000
  In5 In 0.19175 0.97567 0.38349 1.00000
  In6 In 0.80825 0.02433 0.61651 1.00000
  In7 In 0.30825 0.47567 0.61651 1.00000
  In8 In 0.69175 0.52433 0.38349 1.00000
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