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PmSm3In4

Alexandria ALEX

Alex-ID: agm003550862 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
PmSm3In4
Alex-ID
agm003550862
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.26
ų
Cell a
3.5289
Å
Cell b
7.2408
Å
Cell c
10.3355
Å
α angle
110.48
°
β angle
99.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3In4
Pm
1.00 · 12.5%
Sm
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-32.4257
eV
Raw total energy
-32.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.5633
Total magnetisation
0.1742
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PmSm3In4

Computed at

2022-03-22 15:24:56.288824

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: agm003550862).

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 agm003550862
data_agm003550862
_cell_length_a     3.52894
_cell_length_b     7.24076
_cell_length_c     10.33552
_cell_angle_alpha  110.48015
_cell_angle_beta   99.82963
_cell_angle_gamma  90.00000
_cell_volume       243.26021
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.21890 0.21890 0.43780 1.00000
  Sm3 Sm 0.78110 0.78110 0.56220 1.00000
  In1 In 0.37289 0.58231 0.74579 1.00000
  In2 In 0.62711 0.41769 0.25421 1.00000
  In3 In 0.62713 0.83645 0.25427 1.00000
  In4 In 0.37287 0.16355 0.74573 1.00000
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