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Pm3MgAg3

Alexandria ALEX

Alex-ID: agm003544993 · Space group: C2/m (#12)

Basic Information

Formula
Pm3MgAg3
Alex-ID
agm003544993
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.15
ų
Cell a
7.2491
Å
Cell b
7.2491
Å
Cell c
7.1374
Å
α angle
91.69
°
β angle
91.69
°
γ angle
95.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3MgAg3
Pm
6.00 · 42.9%
Mg
2.00 · 14.3%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-50.4933
eV
Raw total energy
-50.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
11.7738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

PmMgAg PmAg

Computed at

2022-04-03 03:03:36.869830

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: agm003544993).

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 agm003544993
data_agm003544993
_cell_length_a     7.24910
_cell_length_b     7.24910
_cell_length_c     7.13744
_cell_angle_alpha  91.68908
_cell_angle_beta   91.68908
_cell_angle_gamma  95.22744
_cell_volume       373.15150
_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 0.64245 0.64245 0.37096 1.00000
  Pm2 Pm 0.16867 0.83133 0.50000 1.00000
  Pm3 Pm 0.83133 0.16867 0.50000 1.00000
  Pm4 Pm 0.26837 0.73163 0.00000 1.00000
  Pm5 Pm 0.73163 0.26837 0.00000 1.00000
  Pm6 Pm 0.35755 0.35755 0.62904 1.00000
  Mg1 Mg 0.72782 0.72782 0.85906 1.00000
  Mg2 Mg 0.27218 0.27218 0.14094 1.00000
  Ag1 Ag 0.91399 0.91399 0.16182 1.00000
  Ag2 Ag 0.97562 0.50610 0.71756 1.00000
  Ag3 Ag 0.50610 0.97562 0.71756 1.00000
  Ag4 Ag 0.02438 0.49390 0.28244 1.00000
  Ag5 Ag 0.49390 0.02438 0.28244 1.00000
  Ag6 Ag 0.08601 0.08601 0.83818 1.00000
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