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Pm3Al9Ag2

Alexandria ALEX

Alex-ID: agm005603796 · Space group: Immm (#71)

Basic Information

Formula
Pm3Al9Ag2
Alex-ID
agm005603796
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.54
ų
Cell a
4.3754
Å
Cell b
8.4333
Å
Cell c
8.4333
Å
α angle
74.54
°
β angle
74.96
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al9Ag2
Pm
3.00 · 21.4%
Al
9.00 · 64.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.4035
eV/atom
Corrected total energy
-59.3135
eV
Raw total energy
-59.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.6905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

PmAl3 PmAl3Ag

Computed at

2023-06-13 21:17:04.031701

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: agm005603796).

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 agm005603796
data_agm005603796
_cell_length_a     4.37541
_cell_length_b     8.43328
_cell_length_c     8.43328
_cell_angle_alpha  74.54187
_cell_angle_beta   74.96475
_cell_angle_gamma  74.96476
_cell_volume       283.53969
_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 0.68782 0.31218 0.31218 1.00000
  Pm3 Pm 0.31218 0.68782 0.68782 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66352 0.96544 0.70753 1.00000
  Al3 Al 0.33648 0.03456 0.29247 1.00000
  Al4 Al 0.66352 0.70753 0.96544 1.00000
  Al5 Al 0.33648 0.29247 0.03456 1.00000
  Al6 Al 0.86691 0.85612 0.41006 1.00000
  Al7 Al 0.13309 0.14388 0.58994 1.00000
  Al8 Al 0.86691 0.41006 0.85612 1.00000
  Al9 Al 0.13309 0.58994 0.14388 1.00000
  Ag1 Ag 0.50000 0.28489 0.71511 1.00000
  Ag2 Ag 0.50000 0.71511 0.28489 1.00000
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