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La5MnOs3O16

Alexandria ALEX

Alex-ID: agm005232209 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La5MnOs3O16
Alex-ID
agm005232209
Elements
4
Sites
25
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.84
ų
Cell a
5.7179
Å
Cell b
5.7252
Å
Cell c
10.2198
Å
α angle
94.13
°
β angle
93.95
°
γ angle
90.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5MnOs3O16
La
5.00 · 20.0%
Mn
1.00 · 4.0%
Os
3.00 · 12.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.7948
eV/atom
Corrected total energy
-216.6968
eV
Raw total energy
-203.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
8.3563
Total magnetisation
7.8399
μB

Additional Information

Prototype ID

AB3C5D16_0_spg2

Decomposition

La3OsO7 LaMnO3 La3(OsO5)2 Os

Computed at

2023-05-10 13:07:27.119307

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: agm005232209).

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 agm005232209
data_agm005232209
_cell_length_a     5.71794
_cell_length_b     5.72522
_cell_length_c     10.21983
_cell_angle_alpha  94.12636
_cell_angle_beta   93.94508
_cell_angle_gamma  90.82507
_cell_volume       332.84046
_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 0.50831 0.02933 0.20478 1.00000
  La2 La 0.49169 0.97067 0.79522 1.00000
  La3 La 0.03157 0.50507 0.21048 1.00000
  La4 La 0.96843 0.49493 0.78952 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.44930 0.44724 0.60671 1.00000
  Os2 Os 0.55070 0.55276 0.39329 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31655 0.30897 0.43251 1.00000
  O2 O 0.68345 0.69103 0.56749 1.00000
  O3 O 0.23133 0.22238 0.67489 1.00000
  O4 O 0.76867 0.77762 0.32511 1.00000
  O5 O 0.54374 0.54306 0.79684 1.00000
  O6 O 0.45626 0.45694 0.20316 1.00000
  O7 O 0.91805 0.91908 0.81247 1.00000
  O8 O 0.08195 0.08092 0.18753 1.00000
  O9 O 0.70086 0.21808 0.63181 1.00000
  O10 O 0.29914 0.78192 0.36819 1.00000
  O11 O 0.21049 0.69015 0.63154 1.00000
  O12 O 0.78951 0.30985 0.36846 1.00000
  O13 O 0.30081 0.82382 0.99488 1.00000
  O14 O 0.69919 0.17618 0.00512 1.00000
  O15 O 0.82884 0.70638 0.03613 1.00000
  O16 O 0.17116 0.29362 0.96387 1.00000
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