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Pm7PrAg4

Alexandria ALEX

Alex-ID: agm003666878 · Space group: C2/m (#12)

Basic Information

Formula
Pm7PrAg4
Alex-ID
agm003666878
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.73
ų
Cell a
5.7528
Å
Cell b
9.4301
Å
Cell c
7.4657
Å
α angle
79.07
°
β angle
67.34
°
γ angle
72.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7PrAg4
Pm
7.00 · 58.3%
Pr
1.00 · 8.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
0.0332
eV/atom
Corrected total energy
-49.0445
eV
Raw total energy
-49.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.4379
Total magnetisation
0.1817
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm2Pr Pm PmAg

Computed at

2022-04-08 14:36:55.073365

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: agm003666878).

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 agm003666878
data_agm003666878
_cell_length_a     5.75277
_cell_length_b     9.43008
_cell_length_c     7.46567
_cell_angle_alpha  79.06518
_cell_angle_beta   67.33877
_cell_angle_gamma  72.24048
_cell_volume       354.72576
_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 0.78524 0.87904 0.55049 1.00000
  Pm2 Pm 0.21476 0.12096 0.44951 1.00000
  Pm3 Pm 0.06300 0.61514 0.25887 1.00000
  Pm4 Pm 0.93700 0.38486 0.74113 1.00000
  Pm5 Pm 0.31341 0.62517 0.74801 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.68659 0.37483 0.25199 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.56069 0.22465 0.65398 1.00000
  Ag2 Ag 0.43931 0.77535 0.34602 1.00000
  Ag3 Ag 0.68752 0.66480 0.96015 1.00000
  Ag4 Ag 0.31248 0.33520 0.03985 1.00000
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