Navigation

HEAS Data Platform · Materials Science Database

Mn2CuSb2Pt

Alexandria ALEX

Alex-ID: agm005451704 · Space group: R3m (#160)

Basic Information

Formula
Mn2CuSb2Pt
Alex-ID
agm005451704
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.52
ų
Cell a
7.5780
Å
Cell b
7.5780
Å
Cell c
7.5780
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CuSb2Pt
Mn
2.00 · 33.3%
Cu
1.00 · 16.7%
Sb
2.00 · 33.3%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-37.5484
eV
Raw total energy
-37.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
1.9303
Total magnetisation
8.9371
μB

Additional Information

Prototype ID

ABC2D2_40_spg160

Decomposition

Sb2Pt Mn Cu

Computed at

2023-03-21 13:07:58.677746

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: agm005451704).

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 agm005451704
data_agm005451704
_cell_length_a     7.57803
_cell_length_b     7.57803
_cell_length_c     7.57803
_cell_angle_alpha  33.56886
_cell_angle_beta   33.56886
_cell_angle_gamma  33.56886
_cell_volume       118.51537
_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 0.24938 0.24938 0.24938 1.00000
  Mn2 Mn 0.75077 0.75077 0.75077 1.00000
  Cu1 Cu 0.87513 0.87513 0.87513 1.00000
  Sb1 Sb 0.99790 0.99790 0.99790 1.00000
  Sb2 Sb 0.50194 0.50194 0.50194 1.00000
  Pt1 Pt 0.37487 0.37487 0.37487 1.00000
Get direct link