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Pm(NdAg)3

Alexandria ALEX

Alex-ID: agm005991795 · Space group: Cmmm (#65)

Basic Information

Formula
Pm(NdAg)3
Alex-ID
agm005991795
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
404.80
ų
Cell a
7.3793
Å
Cell b
7.3798
Å
Cell c
7.4914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
82.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdAg)3
Pm
2.00 · 14.3%
Nd
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.1036
eV/atom
Corrected total energy
-56.6937
eV
Raw total energy
-56.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.1053
Total magnetisation
2.0209
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

PmNd2Ag3 Nd

Computed at

2023-08-07 17:46:05.296529

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: agm005991795).

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 agm005991795
data_agm005991795
_cell_length_a     7.37931
_cell_length_b     7.37978
_cell_length_c     7.49145
_cell_angle_alpha  90.00304
_cell_angle_beta   90.00302
_cell_angle_gamma  82.86126
_cell_volume       404.80447
_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 0.22493 0.22490 0.99971 1.00000
  Pm2 Pm 0.77507 0.77510 0.00029 1.00000
  Nd1 Nd 0.21590 0.21588 0.50030 1.00000
  Nd2 Nd 0.29511 0.70490 0.50000 1.00000
  Nd3 Nd 0.70489 0.29510 0.50000 1.00000
  Nd4 Nd 0.28967 0.71034 1.00000 1.00000
  Nd5 Nd 0.71033 0.28966 0.00000 1.00000
  Nd6 Nd 0.78410 0.78412 0.49970 1.00000
  Ag1 Ag 0.99975 0.99975 0.76131 1.00000
  Ag2 Ag 0.49960 0.00003 0.24874 1.00000
  Ag3 Ag 0.00003 0.49960 0.24874 1.00000
  Ag4 Ag 0.50040 0.99997 0.75126 1.00000
  Ag5 Ag 0.99997 0.50040 0.75126 1.00000
  Ag6 Ag 0.00025 0.00025 0.23869 1.00000
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