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La3Mn2Os7

Alexandria ALEX

Alex-ID: agm024763228 · Space group: R-3m (#166)

Basic Information

Formula
La3Mn2Os7
Alex-ID
agm024763228
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.35
ų
Cell a
9.1730
Å
Cell b
9.1730
Å
Cell c
9.1730
Å
α angle
34.45
°
β angle
34.45
°
γ angle
34.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mn2Os7
La
3.00 · 25.0%
Mn
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-112.0268
eV
Raw total energy
-112.0268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0671
Total magnetisation
4.9261
μB

Additional Information

Prototype ID

A2B3C7_80_spg166

Decomposition

MnOs3 MnOs La7Os3

Computed at

2025-05-17 01:52:17

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: agm024763228).

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 agm024763228
data_agm024763228
_cell_length_a     9.17300
_cell_length_b     9.17300
_cell_length_c     9.17300
_cell_angle_alpha  34.45128
_cell_angle_beta   34.45128
_cell_angle_gamma  34.45128
_cell_volume       220.34526
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.14151 0.14151 0.14151 1.00000
  La3 La 0.85849 0.85849 0.85849 1.00000
  Mn1 Mn 0.33690 0.33690 0.33690 1.00000
  Mn2 Mn 0.66310 0.66310 0.66310 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07274 0.58288 0.58288 1.00000
  Os3 Os 0.58288 0.58288 0.07274 1.00000
  Os4 Os 0.58288 0.07274 0.58288 1.00000
  Os5 Os 0.92726 0.41712 0.41712 1.00000
  Os6 Os 0.41712 0.92726 0.41712 1.00000
  Os7 Os 0.41712 0.41712 0.92726 1.00000
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