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MnFe2Pt5

Alexandria ALEX

Alex-ID: agm040679895 · Space group: I4/mmm (#139)

Basic Information

Formula
MnFe2Pt5
Alex-ID
agm040679895
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.53
ų
Cell a
8.1901
Å
Cell b
8.1901
Å
Cell c
8.1901
Å
α angle
152.42
°
β angle
152.42
°
γ angle
39.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe2Pt5
Mn
1.00 · 12.5%
Fe
2.00 · 25.0%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2730
eV/atom
Corrected total energy
-58.7190
eV
Raw total energy
-58.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.0164
Total magnetisation
11.5952
μB

Additional Information

Prototype ID

AB2C5_2257_spg69

Decomposition

MnFe2Pt5

Computed at

2025-01-15 03:05:28

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: agm040679895).

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 agm040679895
data_agm040679895
_cell_length_a     8.19008
_cell_length_b     8.19008
_cell_length_c     8.19008
_cell_angle_alpha  152.42195
_cell_angle_beta   152.42195
_cell_angle_gamma  39.39744
_cell_volume       117.53185
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75087 0.75087 0.00000 1.00000
  Fe2 Fe 0.24913 0.24913 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.36839 0.86839 0.50000 1.00000
  Pt3 Pt 0.86839 0.36839 0.50000 1.00000
  Pt4 Pt 0.63161 0.13161 0.50000 1.00000
  Pt5 Pt 0.13161 0.63161 0.50000 1.00000
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