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Lu3Mn7Si2

Alexandria ALEX

Alex-ID: agm101409784 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Mn7Si2
Alex-ID
agm101409784
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.22
ų
Cell a
8.2742
Å
Cell b
8.2742
Å
Cell c
8.2742
Å
α angle
36.82
°
β angle
36.82
°
γ angle
36.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Mn7Si2
Lu
3.00 · 25.0%
Mn
7.00 · 58.3%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2610
eV/atom
Corrected total energy
-91.7283
eV
Raw total energy
-91.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8029
Total magnetisation
9.5164
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LuMnSi Lu5Si3 Mn

Computed at

2025-05-17 12:48:20

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: agm101409784).

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 agm101409784
data_agm101409784
_cell_length_a     8.27424
_cell_length_b     8.27424
_cell_length_c     8.27424
_cell_angle_alpha  36.81775
_cell_angle_beta   36.81775
_cell_angle_gamma  36.81775
_cell_volume       182.22381
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.85955 0.85955 0.85955 1.00000
  Lu3 Lu 0.14045 0.14045 0.14045 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.41747 0.41747 0.91905 1.00000
  Mn3 Mn 0.91905 0.41747 0.41747 1.00000
  Mn4 Mn 0.41747 0.91905 0.41747 1.00000
  Mn5 Mn 0.58253 0.58253 0.08095 1.00000
  Mn6 Mn 0.58253 0.08095 0.58253 1.00000
  Mn7 Mn 0.08095 0.58253 0.58253 1.00000
  Si1 Si 0.66632 0.66632 0.66632 1.00000
  Si2 Si 0.33368 0.33368 0.33368 1.00000
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