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Pm(PrAg)3

Alexandria ALEX

Alex-ID: agm005991804 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm(PrAg)3
Alex-ID
agm005991804
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
411.16
ų
Cell a
7.3914
Å
Cell b
7.3914
Å
Cell c
7.5981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
82.10
°

Composition

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

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-56.7825
eV
Raw total energy
-56.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
15.1440
Total magnetisation
1.9333
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

Pm2PrAg3 PrAg Pr

Computed at

2023-08-04 15:39:56.175107

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: agm005991804).

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 agm005991804
data_agm005991804
_cell_length_a     7.39143
_cell_length_b     7.39143
_cell_length_c     7.59807
_cell_angle_alpha  89.99729
_cell_angle_beta   89.99726
_cell_angle_gamma  82.09586
_cell_volume       411.16351
_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 0.21937 0.21938 0.99957 1.00000
  Pm2 Pm 0.78063 0.78062 0.00043 1.00000
  Pr1 Pr 0.21518 0.21518 0.50037 1.00000
  Pr2 Pr 0.29639 0.70361 0.50000 1.00000
  Pr3 Pr 0.70361 0.29639 0.50000 1.00000
  Pr4 Pr 0.29418 0.70582 1.00000 1.00000
  Pr5 Pr 0.70582 0.29418 0.00000 1.00000
  Pr6 Pr 0.78482 0.78482 0.49963 1.00000
  Ag1 Ag 0.99963 0.99963 0.75845 1.00000
  Ag2 Ag 0.49938 0.99998 0.24558 1.00000
  Ag3 Ag 0.99998 0.49938 0.24559 1.00000
  Ag4 Ag 0.50062 0.00002 0.75442 1.00000
  Ag5 Ag 0.00002 0.50062 0.75441 1.00000
  Ag6 Ag 0.00037 0.00037 0.24155 1.00000
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