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PmSm2HoAg4

Alexandria ALEX

Alex-ID: agm044178245 · Space group: P4/mmm (#123)

Basic Information

Formula
PmSm2HoAg4
Alex-ID
agm044178245
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
201.79
ų
Cell a
5.2350
Å
Cell b
5.2350
Å
Cell c
7.3633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2HoAg4
Pm
1.00 · 12.5%
Sm
2.00 · 25.0%
Ho
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.2837
eV/atom
Corrected total energy
-32.4504
eV
Raw total energy
-32.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.1120
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

SmHo4Ag5 PmHoAg2 PmSm2Ag3

Computed at

2025-02-21 22:08:50

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: agm044178245).

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 agm044178245
data_agm044178245
_cell_length_a     5.23496
_cell_length_b     5.23496
_cell_length_c     7.36331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.79024
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.74118 1.00000
  Ag2 Ag 0.50000 0.00000 0.25882 1.00000
  Ag3 Ag 0.00000 0.50000 0.25882 1.00000
  Ag4 Ag 0.00000 0.50000 0.74118 1.00000
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