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PmHo3Ag4

Alexandria ALEX

Alex-ID: agm045974874 · Space group: P4/mmm (#123)

Basic Information

Formula
PmHo3Ag4
Alex-ID
agm045974874
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.40
ų
Cell a
5.1626
Å
Cell b
5.1626
Å
Cell c
7.2939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo3Ag4
Pm
1.00 · 12.5%
Ho
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3088
eV/atom
Corrected total energy
-32.3615
eV
Raw total energy
-32.3615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.0994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

PmHoAg2 PmHo4Ag5

Computed at

2025-03-02 06:04:12

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: agm045974874).

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 agm045974874
data_agm045974874
_cell_length_a     5.16257
_cell_length_b     5.16257
_cell_length_c     7.29392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.39842
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.74116 1.00000
  Ag2 Ag 0.00000 0.50000 0.25884 1.00000
  Ag3 Ag 0.50000 0.00000 0.25884 1.00000
  Ag4 Ag 0.50000 0.00000 0.74116 1.00000
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