Navigation

HEAS Data Platform · Materials Science Database

SmMn3Au2

Alexandria ALEX

Alex-ID: agm002345321 · Space group: P6/mmm (#191)

Basic Information

Formula
SmMn3Au2
Alex-ID
agm002345321
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
114.43
ų
Cell a
4.4551
Å
Cell b
5.4459
Å
Cell c
5.4459
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn3Au2
Mn
3.00 · 50.0%
Au
2.00 · 33.3%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3148
eV/atom
Formation energy
-0.0888
eV/atom
Corrected total energy
-39.3198
eV
Raw total energy
-39.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3531
Total magnetisation
10.6699
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

SmAu2 Mn

Computed at

2019-02-04 14:45:23

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: agm002345321).

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 agm002345321
data_agm002345321
_cell_length_a     4.45510
_cell_length_b     5.44593
_cell_length_c     5.44592
_cell_angle_alpha  59.99800
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.42531
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.66667 0.66667 1.00000
  Au2 Au 0.00000 0.33333 0.33333 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Get direct link