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PmNd2YAg4

Alexandria ALEX

Alex-ID: agm025962197 · Space group: R-3m (#166)

Basic Information

Formula
PmNd2YAg4
Alex-ID
agm025962197
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.92
ų
Cell a
9.1298
Å
Cell b
9.1298
Å
Cell c
9.1298
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2YAg4
Pm
1.00 · 12.5%
Nd
2.00 · 25.0%
Y
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-34.3594
eV
Raw total energy
-34.3594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.9496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NdY2Ag3 PmNd2Ag3 Pm2NdAg3

Computed at

2025-02-03 09:50:24

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: agm025962197).

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 agm025962197
data_agm025962197
_cell_length_a     9.12980
_cell_length_b     9.12980
_cell_length_c     9.12980
_cell_angle_alpha  33.53970
_cell_angle_beta   33.53970
_cell_angle_gamma  33.53970
_cell_volume       206.91961
_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 0.50000 1.00000
  Nd1 Nd 0.25058 0.25058 0.25058 1.00000
  Nd2 Nd 0.74942 0.74942 0.74942 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.87648 0.87648 0.87648 1.00000
  Ag2 Ag 0.62620 0.62620 0.62620 1.00000
  Ag3 Ag 0.12352 0.12352 0.12352 1.00000
  Ag4 Ag 0.37380 0.37380 0.37380 1.00000
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