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Pr2SmAg2

Alexandria ALEX

Alex-ID: agm003394489 · Space group: Ibam (#72)

Basic Information

Formula
Pr2SmAg2
Alex-ID
agm003394489
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
295.11
ų
Cell a
6.2584
Å
Cell b
8.0242
Å
Cell c
7.7732
Å
α angle
121.07
°
β angle
113.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmAg2
Pr
4.00 · 40.0%
Sm
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.0356
eV/atom
Corrected total energy
-40.3434
eV
Raw total energy
-40.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.8963
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

PrSmAg2 Pr

Computed at

2022-02-19 15:38:17.789922

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: agm003394489).

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 agm003394489
data_agm003394489
_cell_length_a     6.25836
_cell_length_b     8.02419
_cell_length_c     7.77322
_cell_angle_alpha  121.07388
_cell_angle_beta   113.73824
_cell_angle_gamma  90.00000
_cell_volume       295.11198
_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
  Pr1 Pr 0.78902 0.64158 0.57805 1.00000
  Pr2 Pr 0.21098 0.35842 0.42195 1.00000
  Pr3 Pr 0.71098 0.06354 0.42195 1.00000
  Pr4 Pr 0.28902 0.93646 0.57805 1.00000
  Sm1 Sm 0.75000 0.50000 0.00000 1.00000
  Sm2 Sm 0.25000 0.50000 0.00000 1.00000
  Ag1 Ag 0.44437 0.77985 0.88874 1.00000
  Ag2 Ag 0.55563 0.22015 0.11126 1.00000
  Ag3 Ag 0.05563 0.89111 0.11126 1.00000
  Ag4 Ag 0.94437 0.10889 0.88874 1.00000
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