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MnMo2Pt

Alexandria ALEX

Alex-ID: agm002855720 · Space group: I-42d (#122)

Basic Information

Formula
MnMo2Pt
Alex-ID
agm002855720
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.30
ų
Cell a
3.6874
Å
Cell b
3.6874
Å
Cell c
10.0024
Å
α angle
79.38
°
β angle
79.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMo2Pt
Mo
4.00 · 50.0%
Mn
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5786
eV/atom
Formation energy
0.3964
eV/atom
Corrected total energy
-70.6687
eV
Raw total energy
-70.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.4857
Total magnetisation
6.9036
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

MoPt Mn2Mo Mo

Computed at

2017-01-02 01:47:15

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: agm002855720).

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 agm002855720
data_agm002855720
_cell_length_a     3.68739
_cell_length_b     3.68739
_cell_length_c     10.00242
_cell_angle_alpha  79.37824
_cell_angle_beta   79.37824
_cell_angle_gamma  90.00000
_cell_volume       131.29912
_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
  Mo1 Mo 0.60930 0.12500 0.25000 1.00000
  Mo2 Mo 0.14070 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.39070 0.75000 1.00000
  Mo4 Mo 0.87500 0.85930 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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