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PmSm(HoAg2)2

Alexandria ALEX

Alex-ID: agm034242597 · Space group: P4/mmm (#123)

Basic Information

Formula
PmSm(HoAg2)2
Alex-ID
agm034242597
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
395.43
ų
Cell a
7.3303
Å
Cell b
7.3303
Å
Cell c
7.3590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm(HoAg2)2
Pm
2.00 · 12.5%
Sm
2.00 · 12.5%
Ho
4.00 · 25.0%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-64.8789
eV
Raw total energy
-64.8789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
10.8920
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

SmHo4Ag5 PmHoAg2 PmSm2Ag3

Computed at

2025-02-26 15:48:48

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: agm034242597).

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 agm034242597
data_agm034242597
_cell_length_a     7.33034
_cell_length_b     7.33034
_cell_length_c     7.35896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.42593
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.24249 0.24249 0.75935 1.00000
  Ag2 Ag 0.24249 0.24249 0.24065 1.00000
  Ag3 Ag 0.75751 0.75751 0.75935 1.00000
  Ag4 Ag 0.75751 0.75751 0.24065 1.00000
  Ag5 Ag 0.24249 0.75751 0.75935 1.00000
  Ag6 Ag 0.75751 0.24249 0.75935 1.00000
  Ag7 Ag 0.24249 0.75751 0.24065 1.00000
  Ag8 Ag 0.75751 0.24249 0.24065 1.00000
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