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Sr(PmAg2)2

Alexandria ALEX

Alex-ID: agm006010740 · Space group: R-3m (#166)

Basic Information

Formula
Sr(PmAg2)2
Alex-ID
agm006010740
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.97
ų
Cell a
5.0463
Å
Cell b
5.0463
Å
Cell c
10.2175
Å
α angle
75.70
°
β angle
75.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(PmAg2)2
Sr
1.00 · 14.3%
Pm
2.00 · 28.6%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-23.2639
eV
Raw total energy
-23.2639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.5047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2680_spg12

Decomposition

PmAg2 PmAg SrAg

Computed at

2023-10-16 02:58:56

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: agm006010740).

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 agm006010740
data_agm006010740
_cell_length_a     5.04625
_cell_length_b     5.04625
_cell_length_c     10.21754
_cell_angle_alpha  75.70347
_cell_angle_beta   75.70348
_cell_angle_gamma  60.00000
_cell_volume       215.97332
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.78878 0.78878 0.63367 1.00000
  Pm2 Pm 0.21122 0.21122 0.36633 1.00000
  Ag1 Ag 0.89413 0.89413 0.31760 1.00000
  Ag2 Ag 0.10587 0.10587 0.68240 1.00000
  Ag3 Ag 0.58999 0.58999 0.23003 1.00000
  Ag4 Ag 0.41001 0.41001 0.76997 1.00000
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