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Pm4Mg2Ag

Alexandria ALEX

Alex-ID: agm006010433 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Mg2Ag
Alex-ID
agm006010433
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.73
ų
Cell a
5.3556
Å
Cell b
5.3556
Å
Cell c
9.2188
Å
α angle
73.11
°
β angle
73.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Mg2Ag
Pm
4.00 · 57.1%
Mg
2.00 · 28.6%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-24.4703
eV
Raw total energy
-24.4703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0346
Total magnetisation
-0.0107
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

PmMgAg PmMg Pm

Computed at

2023-10-13 18:30:23

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: agm006010433).

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 agm006010433
data_agm006010433
_cell_length_a     5.35563
_cell_length_b     5.35563
_cell_length_c     9.21880
_cell_angle_alpha  73.11372
_cell_angle_beta   73.11372
_cell_angle_gamma  59.99999
_cell_volume       215.72997
_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 0.87313 0.87313 0.38060 1.00000
  Pm2 Pm 0.12687 0.12687 0.61940 1.00000
  Pm3 Pm 0.62224 0.62224 0.13329 1.00000
  Pm4 Pm 0.37776 0.37776 0.86671 1.00000
  Mg1 Mg 0.74795 0.74795 0.75616 1.00000
  Mg2 Mg 0.25205 0.25205 0.24384 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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