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Pm6Ga2Ag

Alexandria ALEX

Alex-ID: agm003489340 · Space group: Immm (#71)

Basic Information

Formula
Pm6Ga2Ag
Alex-ID
agm003489340
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.94
ų
Cell a
5.0292
Å
Cell b
7.3095
Å
Cell c
8.8310
Å
α angle
114.45
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ga2Ag
Pm
6.00 · 66.7%
Ga
2.00 · 22.2%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.1355
eV/atom
Corrected total energy
-38.6328
eV
Raw total energy
-38.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4123
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Pm5Ga3 Pm PmAg

Computed at

2022-02-24 14:50:21.610177

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: agm003489340).

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 agm003489340
data_agm003489340
_cell_length_a     5.02917
_cell_length_b     7.30948
_cell_length_c     8.83097
_cell_angle_alpha  114.44723
_cell_angle_beta   106.40802
_cell_angle_gamma  90.00000
_cell_volume       280.93915
_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 0.16793 0.41839 0.33537 1.00000
  Pm2 Pm 0.83207 0.08303 0.66463 1.00000
  Pm3 Pm 0.83207 0.58161 0.66463 1.00000
  Pm4 Pm 0.50000 0.25597 0.00000 1.00000
  Pm5 Pm 0.16793 0.91697 0.33537 1.00000
  Pm6 Pm 0.50000 0.74403 1.00000 1.00000
  Ga1 Ga 0.66732 0.66720 0.33441 1.00000
  Ga2 Ga 0.33268 0.33280 0.66559 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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