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Pm2Sm6Ag

Alexandria ALEX

Alex-ID: agm003489537 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2Sm6Ag
Alex-ID
agm003489537
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
297.90
ų
Cell a
3.5484
Å
Cell b
9.5797
Å
Cell c
9.9876
Å
α angle
118.66
°
β angle
90.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm6Ag
Pm
2.00 · 22.2%
Sm
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-39.7192
eV
Raw total energy
-39.7192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

PmSm2 SmAg Sm

Computed at

2022-02-23 09:28:21.257964

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: agm003489537).

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 agm003489537
data_agm003489537
_cell_length_a     3.54840
_cell_length_b     9.57969
_cell_length_c     9.98757
_cell_angle_alpha  118.65800
_cell_angle_beta   90.37510
_cell_angle_gamma  90.00000
_cell_volume       297.90482
_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 0.49346 0.67598 0.35196 1.00000
  Pm2 Pm 0.50654 0.32402 0.64804 1.00000
  Sm1 Sm 0.99962 0.33501 0.32636 1.00000
  Sm2 Sm 0.00038 0.00865 0.67364 1.00000
  Sm3 Sm 0.00038 0.66499 0.67364 1.00000
  Sm4 Sm 0.50000 0.28429 0.00000 1.00000
  Sm5 Sm 0.99962 0.99135 0.32636 1.00000
  Sm6 Sm 0.50000 0.71571 1.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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