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Pm3Ga5Ag6

Alexandria ALEX

Alex-ID: agm017342535 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga5Ag6
Alex-ID
agm017342535
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
285.60
ų
Cell a
8.5086
Å
Cell b
8.5086
Å
Cell c
8.9365
Å
α angle
58.28
°
β angle
121.72
°
γ angle
148.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga5Ag6
Pm
3.00 · 21.4%
Ga
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-51.9842
eV
Raw total energy
-51.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
7.3995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

PmGaAg PmGa2 Ag

Computed at

2025-03-04 21:56:00

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: agm017342535).

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 agm017342535
data_agm017342535
_cell_length_a     8.50861
_cell_length_b     8.50861
_cell_length_c     8.93649
_cell_angle_alpha  58.27850
_cell_angle_beta   121.72150
_cell_angle_gamma  148.18260
_cell_volume       285.59912
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.29131 0.70869 0.29110 1.00000
  Pm3 Pm 0.70869 0.29131 0.70890 1.00000
  Ga1 Ga 0.34503 0.65497 0.98440 1.00000
  Ga2 Ga 0.65497 0.34503 0.01560 1.00000
  Ga3 Ga 0.34530 0.65470 0.70603 1.00000
  Ga4 Ga 0.65470 0.34530 0.29397 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50004 0.49996 0.32302 1.00000
  Ag2 Ag 0.49996 0.50004 0.67698 1.00000
  Ag3 Ag 0.14191 0.85809 0.85614 1.00000
  Ag4 Ag 0.85809 0.14191 0.14386 1.00000
  Ag5 Ag 0.14227 0.85773 0.42788 1.00000
  Ag6 Ag 0.85773 0.14227 0.57212 1.00000
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