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Mn4Pt7Rh

Alexandria ALEX

Alex-ID: agm006082012 · Space group: P-1 (#2)

Basic Information

Formula
Mn4Pt7Rh
Alex-ID
agm006082012
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.05
ų
Cell a
5.4781
Å
Cell b
8.2226
Å
Cell c
4.8735
Å
α angle
74.58
°
β angle
90.22
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Pt7Rh
Mn
4.00 · 33.3%
Pt
7.00 · 58.3%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.2418
eV/atom
Corrected total energy
-89.5479
eV
Raw total energy
-89.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.9964
Total magnetisation
17.0256
μB

Additional Information

Prototype ID

AB4C7_183_spg2

Decomposition

Mn3Pt5 MnPt2Rh

Computed at

2023-08-14 06:59:28.089532

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: agm006082012).

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 agm006082012
data_agm006082012
_cell_length_a     5.47814
_cell_length_b     8.22262
_cell_length_c     4.87350
_cell_angle_alpha  74.57527
_cell_angle_beta   90.21697
_cell_angle_gamma  60.12792
_cell_volume       181.04836
_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 0.51430 0.32687 0.68079 1.00000
  Mn2 Mn 0.48570 0.67313 0.31921 1.00000
  Mn3 Mn 0.75256 0.67145 0.81687 1.00000
  Mn4 Mn 0.24744 0.32855 0.18313 1.00000
  Pt1 Pt 0.74972 0.00230 0.50066 1.00000
  Pt2 Pt 0.25028 0.99770 0.49934 1.00000
  Pt3 Pt 0.99872 0.65933 0.32200 1.00000
  Pt4 Pt 0.00128 0.34067 0.67800 1.00000
  Pt5 Pt 0.25990 0.65723 0.82604 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.74010 0.34277 0.17396 1.00000
  Rh1 Rh 0.00000 1.00000 1.00000 1.00000
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