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PmMg3Ag

Alexandria ALEX

Alex-ID: agm005779121 · Space group: P2_1/m (#11)

Basic Information

Formula
PmMg3Ag
Alex-ID
agm005779121
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
246.23
ų
Cell a
4.4033
Å
Cell b
7.3095
Å
Cell c
7.9479
Å
α angle
74.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMg3Ag
Pm
2.00 · 20.0%
Mg
6.00 · 60.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-26.2018
eV
Raw total energy
-26.2018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.7456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5767_spg11

Decomposition

PmMg2Ag Mg2Ag PmMg3

Computed at

2023-07-04 15:13:40.882078

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: agm005779121).

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 agm005779121
data_agm005779121
_cell_length_a     4.40333
_cell_length_b     7.30955
_cell_length_c     7.94787
_cell_angle_alpha  74.26463
_cell_angle_beta   90.00004
_cell_angle_gamma  89.99994
_cell_volume       246.22599
_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 0.38099 0.52075 0.24252 1.00000
  Pm2 Pm 0.88099 0.15417 0.56361 1.00000
  Mg1 Mg 0.88101 0.66604 0.50555 1.00000
  Mg2 Mg 0.38102 0.00970 0.30022 1.00000
  Mg3 Mg 0.88100 0.68303 0.88341 1.00000
  Mg4 Mg 0.88095 0.25465 0.05525 1.00000
  Mg5 Mg 0.38094 0.41968 0.75235 1.00000
  Mg6 Mg 0.38101 0.99150 0.92176 1.00000
  Ag1 Ag 0.38102 0.81910 0.65399 1.00000
  Ag2 Ag 0.88103 0.85526 0.15164 1.00000
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