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Pm(SmAg3)2

Alexandria ALEX

Alex-ID: agm003504201 · Space group: Immm (#71)

Basic Information

Formula
Pm(SmAg3)2
Alex-ID
agm003504201
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.18
ų
Cell a
3.5960
Å
Cell b
8.6366
Å
Cell c
8.6366
Å
α angle
55.24
°
β angle
77.98
°
γ angle
77.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SmAg3)2
Pm
1.00 · 11.1%
Sm
2.00 · 22.2%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-33.0107
eV
Raw total energy
-33.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

SmAg2 PmAg2

Computed at

2022-02-23 09:03:21.642597

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: agm003504201).

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 agm003504201
data_agm003504201
_cell_length_a     3.59595
_cell_length_b     8.63658
_cell_length_c     8.63658
_cell_angle_alpha  55.23646
_cell_angle_beta   77.98418
_cell_angle_gamma  77.98418
_cell_volume       214.18082
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.35897 0.14103 0.14103 1.00000
  Sm2 Sm 0.64103 0.85897 0.85897 1.00000
  Ag1 Ag 0.17511 0.50409 0.14570 1.00000
  Ag2 Ag 0.82489 0.49591 0.85430 1.00000
  Ag3 Ag 0.82489 0.85430 0.49591 1.00000
  Ag4 Ag 0.00000 0.18113 0.81887 1.00000
  Ag5 Ag 0.00000 0.81887 0.18113 1.00000
  Ag6 Ag 0.17511 0.14570 0.50409 1.00000
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