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La6Sc8Mn

Alexandria ALEX

Alex-ID: agm072929313 · Space group: R-3 (#148)

Basic Information

Formula
La6Sc8Mn
Alex-ID
agm072929313
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
426.07
ų
Cell a
7.8314
Å
Cell b
7.8314
Å
Cell c
7.8314
Å
α angle
72.68
°
β angle
72.68
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sc8Mn
La
6.00 · 40.0%
Sc
8.00 · 53.3%
Mn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-88.3993
eV
Raw total energy
-88.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7379
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

La ScMn2 Sc

Computed at

2024-10-07 06:40:38.936498

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: agm072929313).

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 agm072929313
data_agm072929313
_cell_length_a     7.83138
_cell_length_b     7.83138
_cell_length_c     7.83138
_cell_angle_alpha  72.68173
_cell_angle_beta   72.68173
_cell_angle_gamma  72.68173
_cell_volume       426.06924
_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
  La1 La 0.82570 0.55529 0.38754 1.00000
  La2 La 0.55529 0.38754 0.82570 1.00000
  La3 La 0.38754 0.82570 0.55529 1.00000
  La4 La 0.17430 0.44471 0.61246 1.00000
  La5 La 0.44471 0.61246 0.17430 1.00000
  La6 La 0.61246 0.17430 0.44471 1.00000
  Sc1 Sc 0.75985 0.75985 0.75985 1.00000
  Sc2 Sc 0.24015 0.24015 0.24015 1.00000
  Sc3 Sc 0.09914 0.67667 0.96513 1.00000
  Sc4 Sc 0.67667 0.96513 0.09914 1.00000
  Sc5 Sc 0.96513 0.09914 0.67667 1.00000
  Sc6 Sc 0.90086 0.32333 0.03487 1.00000
  Sc7 Sc 0.32333 0.03487 0.90086 1.00000
  Sc8 Sc 0.03487 0.90086 0.32333 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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