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PmSm2(InAg)2

Alexandria ALEX

Alex-ID: agm024372877 · Space group: C2/m (#12)

Basic Information

Formula
PmSm2(InAg)2
Alex-ID
agm024372877
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.83
ų
Cell a
5.9252
Å
Cell b
5.9252
Å
Cell c
6.7338
Å
α angle
83.88
°
β angle
96.12
°
γ angle
129.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2(InAg)2
Pm
1.00 · 14.3%
Sm
2.00 · 28.6%
In
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-27.9011
eV
Raw total energy
-27.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6104
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

SmAg PmInAg Sm5In4Ag

Computed at

2025-06-08 10:11:56

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: agm024372877).

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 agm024372877
data_agm024372877
_cell_length_a     5.92516
_cell_length_b     5.92516
_cell_length_c     6.73383
_cell_angle_alpha  83.87554
_cell_angle_beta   96.12446
_cell_angle_gamma  129.62096
_cell_volume       180.83040
_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 0.50000 1.00000
  Sm1 Sm 0.37860 0.62140 0.79370 1.00000
  Sm2 Sm 0.62140 0.37860 0.20630 1.00000
  In1 In 0.31646 0.68354 0.29515 1.00000
  In2 In 0.68354 0.31646 0.70485 1.00000
  Ag1 Ag 0.88078 0.11922 0.06151 1.00000
  Ag2 Ag 0.11922 0.88078 0.93849 1.00000
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