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MnAg2Pt3

Alexandria ALEX

Alex-ID: agm034850106 · Space group: P4/mmm (#123)

Basic Information

Formula
MnAg2Pt3
Alex-ID
agm034850106
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
96.44
ų
Cell a
2.8269
Å
Cell b
2.8269
Å
Cell c
12.0681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg2Pt3
Mn
1.00 · 16.7%
Ag
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.0975
eV/atom
Corrected total energy
-33.7210
eV
Raw total energy
-33.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5990
Total magnetisation
4.4210
μB

Additional Information

Prototype ID

AB2C3_4749_spg47

Decomposition

MnPt3 Ag

Computed at

2025-04-14 03:35:35

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: agm034850106).

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 agm034850106
data_agm034850106
_cell_length_a     2.82694
_cell_length_b     2.82694
_cell_length_c     12.06811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.44307
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.82759 1.00000
  Ag2 Ag 0.50000 0.50000 0.17241 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.64917 1.00000
  Pt3 Pt 0.00000 0.00000 0.35083 1.00000
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