Navigation

HEAS Data Platform · Materials Science Database

Mn2Pt5W2

Alexandria ALEX

Alex-ID: agm010039908 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pt5W2
Alex-ID
agm010039908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.17
ų
Cell a
4.8122
Å
Cell b
4.8122
Å
Cell c
8.3650
Å
α angle
72.35
°
β angle
72.35
°
γ angle
48.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pt5W2
Mn
2.00 · 22.2%
Pt
5.00 · 55.6%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-76.6919
eV
Raw total energy
-76.6918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.9392
Total magnetisation
6.1171
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

MnPt Pt2W W

Computed at

2024-03-30 09:15:22

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: agm010039908).

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 agm010039908
data_agm010039908
_cell_length_a     4.81218
_cell_length_b     4.81218
_cell_length_c     8.36497
_cell_angle_alpha  72.35062
_cell_angle_beta   72.35062
_cell_angle_gamma  48.18304
_cell_volume       136.17180
_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 0.33290 0.33290 0.71658 1.00000
  Mn2 Mn 0.66710 0.66710 0.28342 1.00000
  Pt1 Pt 0.34364 0.34364 0.38134 1.00000
  Pt2 Pt 0.65636 0.65636 0.61866 1.00000
  Pt3 Pt 0.33226 0.33226 0.05737 1.00000
  Pt4 Pt 0.66774 0.66774 0.94263 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  W1 W 0.00343 0.00343 0.83475 1.00000
  W2 W 0.99657 0.99657 0.16525 1.00000
Get direct link