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HEAS Data Platform · Materials Science Database

Pm5NiAg4

Alexandria ALEX

Alex-ID: agm003643244 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm5NiAg4
Alex-ID
agm003643244
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.01
ų
Cell a
3.6410
Å
Cell b
3.6410
Å
Cell c
18.8593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NiAg4
Pm
5.00 · 50.0%
Ni
1.00 · 10.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2608
eV/atom
Corrected total energy
-43.5498
eV
Raw total energy
-43.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

PmNi PmAg

Computed at

2022-04-07 05:24:18.293554

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: agm003643244).

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 agm003643244
data_agm003643244
_cell_length_a     3.64095
_cell_length_b     3.64095
_cell_length_c     18.85927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.00887
_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 0.08758 1.00000
  Pm2 Pm 0.50000 0.50000 0.29436 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.70564 1.00000
  Pm5 Pm 0.50000 0.50000 0.91242 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.19272 1.00000
  Ag2 Ag 0.00000 0.00000 0.39720 1.00000
  Ag3 Ag 0.00000 0.00000 0.60280 1.00000
  Ag4 Ag 0.00000 0.00000 0.80728 1.00000
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