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PmNd2Ag

Alexandria ALEX

Alex-ID: agm005659656 · Space group: Pnma (#62)

Basic Information

Formula
PmNd2Ag
Alex-ID
agm005659656
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
500.29
ų
Cell a
6.6507
Å
Cell b
7.0918
Å
Cell c
10.6071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2Ag
Pm
4.00 · 25.0%
Nd
8.00 · 50.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.0837
eV/atom
Corrected total energy
-69.9254
eV
Raw total energy
-69.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
16.2482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

Nd PmAg

Computed at

2023-07-11 18:26:40.735843

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: agm005659656).

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 agm005659656
data_agm005659656
_cell_length_a     6.65070
_cell_length_b     7.09180
_cell_length_c     10.60713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.29015
_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 0.62847 0.51029 0.25000 1.00000
  Pm2 Pm 0.87153 0.01029 0.25000 1.00000
  Pm3 Pm 0.37153 0.48971 0.75000 1.00000
  Pm4 Pm 0.12847 0.98971 0.75000 1.00000
  Nd1 Nd 0.17012 0.69531 0.04354 1.00000
  Nd2 Nd 0.32988 0.19531 0.45646 1.00000
  Nd3 Nd 0.82988 0.30469 0.54354 1.00000
  Nd4 Nd 0.67012 0.80469 0.95646 1.00000
  Nd5 Nd 0.82988 0.30469 0.95646 1.00000
  Nd6 Nd 0.67012 0.80469 0.54354 1.00000
  Nd7 Nd 0.17012 0.69531 0.45646 1.00000
  Nd8 Nd 0.32988 0.19531 0.04354 1.00000
  Ag1 Ag 0.08081 0.40060 0.25000 1.00000
  Ag2 Ag 0.41919 0.90060 0.25000 1.00000
  Ag3 Ag 0.91919 0.59940 0.75000 1.00000
  Ag4 Ag 0.58081 0.09940 0.75000 1.00000
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