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Pm(MgAg2)2

Alexandria ALEX

Alex-ID: agm003465166 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(MgAg2)2
Alex-ID
agm003465166
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.79
ų
Cell a
5.6260
Å
Cell b
5.8007
Å
Cell c
5.8007
Å
α angle
76.40
°
β angle
60.99
°
γ angle
60.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(MgAg2)2
Pm
1.00 · 14.3%
Mg
2.00 · 28.6%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-21.2146
eV
Raw total energy
-21.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Pm(MgAg2)2

Computed at

2022-02-17 22:58:33.399875

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: agm003465166).

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 agm003465166
data_agm003465166
_cell_length_a     5.62603
_cell_length_b     5.80073
_cell_length_c     5.80073
_cell_angle_alpha  76.39845
_cell_angle_beta   60.99135
_cell_angle_gamma  60.99135
_cell_volume       144.78787
_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
  Mg1 Mg 0.75000 0.50000 0.50000 1.00000
  Mg2 Mg 0.25000 0.50000 0.50000 1.00000
  Ag1 Ag 0.69566 0.00000 0.60868 1.00000
  Ag2 Ag 0.30434 0.00000 0.39132 1.00000
  Ag3 Ag 0.30434 0.39132 0.00000 1.00000
  Ag4 Ag 0.69566 0.60868 0.00000 1.00000
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