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HEAS Data Platform · Materials Science Database

La13Mn14O42

Alexandria ALEX

Alex-ID: agm005249285 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
La13Mn14O42
Alex-ID
agm005249285
Elements
3
Sites
69
Space group
R3 (#146)
Crystal system
trigonal
Volume
858.54
ų
Cell a
9.6814
Å
Cell b
9.6814
Å
Cell c
9.6814
Å
α angle
100.18
°
β angle
100.18
°
γ angle
100.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La13Mn14O42
La
13.00 · 18.8%
Mn
14.00 · 20.3%
O
42.00 · 60.9%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.9046
eV/atom
Corrected total energy
-601.0913
eV
Raw total energy
-548.0632
eV

Electronic Structure

Indirect band gap
0.3223
eV
Direct band gap
0.3732
eV
DOS at Fermi level
1.6862
Total magnetisation
5.0415
μB

Additional Information

Prototype ID

A13B14C42_1_spg148

Decomposition

LaMnO3 LaMn2O5 La2O3

Computed at

2024-10-11 01:09:36

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: agm005249285).

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 agm005249285
data_agm005249285
_cell_length_a     9.68140
_cell_length_b     9.68140
_cell_length_c     9.68140
_cell_angle_alpha  100.18482
_cell_angle_beta   100.18482
_cell_angle_gamma  100.18482
_cell_volume       858.54041
_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 0.39482 0.82220 0.53656 1.00000
  La2 La 0.96244 0.11115 0.67471 1.00000
  La3 La 0.53656 0.39482 0.82220 1.00000
  La4 La 0.11115 0.67471 0.96244 1.00000
  La5 La 0.67471 0.96244 0.11115 1.00000
  La6 La 0.18068 0.45781 0.59962 1.00000
  La7 La 0.74754 0.74754 0.74754 1.00000
  La8 La 0.82220 0.53656 0.39482 1.00000
  La9 La 0.31705 0.03987 0.90788 1.00000
  La10 La 0.90788 0.31705 0.03987 1.00000
  La11 La 0.45781 0.59962 0.18068 1.00000
  La12 La 0.03987 0.90788 0.31705 1.00000
  La13 La 0.59962 0.18068 0.45781 1.00000
  Mn1 Mn 0.99389 0.99389 0.99389 1.00000
  Mn2 Mn 0.57467 0.28533 0.14390 1.00000
  Mn3 Mn 0.14390 0.57467 0.28533 1.00000
  Mn4 Mn 0.71486 0.85639 0.42860 1.00000
  Mn5 Mn 0.28533 0.14390 0.57467 1.00000
  Mn6 Mn 0.79090 0.63933 0.07205 1.00000
  Mn7 Mn 0.85639 0.42860 0.71486 1.00000
  Mn8 Mn 0.35596 0.93162 0.21649 1.00000
  Mn9 Mn 0.42860 0.71486 0.85639 1.00000
  Mn10 Mn 0.93162 0.21649 0.35596 1.00000
  Mn11 Mn 0.49332 0.49332 0.49332 1.00000
  Mn12 Mn 0.07205 0.79090 0.63933 1.00000
  Mn13 Mn 0.63933 0.07205 0.79090 1.00000
  Mn14 Mn 0.21649 0.35596 0.93162 1.00000
  O1 O 0.65507 0.99855 0.59537 1.00000
  O2 O 0.11109 0.14339 0.93722 1.00000
  O3 O 0.24328 0.27871 0.73634 1.00000
  O4 O 0.41901 0.32816 0.00805 1.00000
  O5 O 0.72805 0.44914 0.09118 1.00000
  O6 O 0.81689 0.56634 0.87106 1.00000
  O7 O 0.98830 0.62786 0.14902 1.00000
  O8 O 0.14339 0.93722 0.11109 1.00000
  O9 O 0.27871 0.73634 0.24328 1.00000
  O10 O 0.38662 0.84454 0.01246 1.00000
  O11 O 0.45397 0.10855 0.18754 1.00000
  O12 O 0.56010 0.89291 0.29670 1.00000
  O13 O 0.73634 0.24328 0.27871 1.00000
  O14 O 0.84454 0.01246 0.38662 1.00000
  O15 O 0.89291 0.29670 0.56010 1.00000
  O16 O 0.93722 0.11109 0.14339 1.00000
  O17 O 0.00805 0.41901 0.32816 1.00000
  O18 O 0.10855 0.18754 0.45397 1.00000
  O19 O 0.30005 0.55240 0.42695 1.00000
  O20 O 0.42695 0.30005 0.55240 1.00000
  O21 O 0.47141 0.58579 0.70329 1.00000
  O22 O 0.55240 0.42695 0.30005 1.00000
  O23 O 0.58579 0.70329 0.47141 1.00000
  O24 O 0.70329 0.47141 0.58579 1.00000
  O25 O 0.87106 0.81689 0.56634 1.00000
  O26 O 0.99855 0.59537 0.65507 1.00000
  O27 O 0.03337 0.85470 0.83519 1.00000
  O28 O 0.09118 0.72805 0.44914 1.00000
  O29 O 0.14902 0.98830 0.62786 1.00000
  O30 O 0.26150 0.76994 0.72030 1.00000
  O31 O 0.44914 0.09118 0.72805 1.00000
  O32 O 0.56634 0.87106 0.81689 1.00000
  O33 O 0.62786 0.14902 0.98830 1.00000
  O34 O 0.72030 0.26150 0.76994 1.00000
  O35 O 0.83519 0.03337 0.85470 1.00000
  O36 O 0.01246 0.38662 0.84454 1.00000
  O37 O 0.18754 0.45397 0.10855 1.00000
  O38 O 0.29670 0.56010 0.89291 1.00000
  O39 O 0.59537 0.65507 0.99855 1.00000
  O40 O 0.76994 0.72030 0.26150 1.00000
  O41 O 0.85470 0.83519 0.03337 1.00000
  O42 O 0.32816 0.00805 0.41901 1.00000
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