Navigation

HEAS Data Platform · Materials Science Database

Pm3NdAg3

Alexandria ALEX

Alex-ID: agm003545017 · Space group: C2/m (#12)

Basic Information

Formula
Pm3NdAg3
Alex-ID
agm003545017
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.48
ų
Cell a
7.5074
Å
Cell b
7.5074
Å
Cell c
7.1246
Å
α angle
90.48
°
β angle
90.48
°
γ angle
94.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdAg3
Pm
6.00 · 42.9%
Nd
2.00 · 14.3%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-0.1162
eV/atom
Corrected total energy
-56.7832
eV
Raw total energy
-56.7832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
13.4997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Nd PmAg

Computed at

2022-03-23 07:59:04.509494

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: agm003545017).

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 agm003545017
data_agm003545017
_cell_length_a     7.50744
_cell_length_b     7.50744
_cell_length_c     7.12455
_cell_angle_alpha  90.48152
_cell_angle_beta   90.48152
_cell_angle_gamma  94.11733
_cell_volume       400.48423
_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 0.63128 0.63128 0.35783 1.00000
  Pm2 Pm 0.18116 0.81884 0.50000 1.00000
  Pm3 Pm 0.81884 0.18116 0.50000 1.00000
  Pm4 Pm 0.26351 0.73649 0.00000 1.00000
  Pm5 Pm 0.73649 0.26351 0.00000 1.00000
  Pm6 Pm 0.36872 0.36872 0.64217 1.00000
  Nd1 Nd 0.74312 0.74312 0.85420 1.00000
  Nd2 Nd 0.25688 0.25688 0.14580 1.00000
  Ag1 Ag 0.92987 0.92987 0.18439 1.00000
  Ag2 Ag 0.00351 0.47928 0.73185 1.00000
  Ag3 Ag 0.47928 0.00351 0.73185 1.00000
  Ag4 Ag 0.99649 0.52072 0.26815 1.00000
  Ag5 Ag 0.52072 0.99649 0.26815 1.00000
  Ag6 Ag 0.07013 0.07013 0.81561 1.00000
Get direct link