La2Mn6Al19
Alexandria ALEXAlex-ID: agm007936484 · Space group: C2/m (#12)
Basic Information
Formula
La2Mn6Al19
Alex-ID
agm007936484
Elements
3
Sites
54
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
904.76
ų
Cell a
11.0433
Å
Cell b
11.0433
Å
Cell c
8.1745
Å
α angle
79.02
°
β angle
79.02
°
γ angle
68.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La2Mn6Al19
La
4.00 · 7.4%
Mn
12.00 · 22.2%
Al
38.00 · 70.4%
Energy & Stability
Energy above hull
0.0383
eV/atom
Formation energy
-0.2851
eV/atom
Corrected total energy
-287.4694
eV
Raw total energy
-287.4694
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3975
Total magnetisation
17.2845
μB
Additional Information
Prototype ID
A2B6C19_2_spg12
Decomposition
LaAl3 MnAl Mn4Al11
Computed at
2024-10-16 04:11:35.194714
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: agm007936484).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007936484
data_agm007936484
_cell_length_a 11.04332
_cell_length_b 11.04332
_cell_length_c 8.17452
_cell_angle_alpha 79.01513
_cell_angle_beta 79.01513
_cell_angle_gamma 68.87385
_cell_volume 904.75979
_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 0.71400 0.71400 0.76022 1.00000
La2 La 0.28600 0.28600 0.23978 1.00000
La3 La 0.71210 0.71210 0.27528 1.00000
La4 La 0.28790 0.28790 0.72472 1.00000
Mn1 Mn 0.68479 0.07335 0.69206 1.00000
Mn2 Mn 0.92082 0.31283 0.82986 1.00000
Mn3 Mn 0.44343 0.44343 0.40572 1.00000
Mn4 Mn 0.07335 0.68479 0.69206 1.00000
Mn5 Mn 0.68717 0.07918 0.17014 1.00000
Mn6 Mn 0.55657 0.55657 0.59428 1.00000
Mn7 Mn 0.55843 0.55843 0.09896 1.00000
Mn8 Mn 0.07918 0.68717 0.17014 1.00000
Mn9 Mn 0.31521 0.92665 0.30794 1.00000
Mn10 Mn 0.31283 0.92082 0.82986 1.00000
Mn11 Mn 0.44157 0.44157 0.90104 1.00000
Mn12 Mn 0.92665 0.31521 0.30794 1.00000
Al1 Al 0.80444 0.14661 0.86081 1.00000
Al2 Al 0.45569 0.81634 0.55581 1.00000
Al3 Al 0.68123 0.42071 0.34444 1.00000
Al4 Al 0.18141 0.52433 0.94687 1.00000
Al5 Al 0.99896 0.49815 0.74072 1.00000
Al6 Al 0.50185 0.00104 0.25928 1.00000
Al7 Al 0.83289 0.16711 0.50000 1.00000
Al8 Al 0.09807 0.09807 0.31714 1.00000
Al9 Al 0.90193 0.90193 0.68286 1.00000
Al10 Al 0.09195 0.09195 0.84271 1.00000
Al11 Al 0.42071 0.68123 0.34444 1.00000
Al12 Al 0.18366 0.54431 0.44419 1.00000
Al13 Al 0.90805 0.90805 0.15729 1.00000
Al14 Al 0.16711 0.83289 0.50000 1.00000
Al15 Al 0.57929 0.31877 0.65556 1.00000
Al16 Al 0.29857 0.07115 0.03246 1.00000
Al17 Al 0.92885 0.70143 0.96754 1.00000
Al18 Al 0.19556 0.85339 0.13919 1.00000
Al19 Al 0.71883 0.94365 0.45474 1.00000
Al20 Al 0.05635 0.28117 0.54526 1.00000
Al21 Al 0.81634 0.45569 0.55581 1.00000
Al22 Al 0.14661 0.80444 0.86081 1.00000
Al23 Al 0.70143 0.92885 0.96754 1.00000
Al24 Al 0.67740 0.42823 0.85304 1.00000
Al25 Al 0.94365 0.71883 0.45474 1.00000
Al26 Al 0.81859 0.47567 0.05313 1.00000
Al27 Al 0.07115 0.29857 0.03246 1.00000
Al28 Al 0.42823 0.67740 0.85304 1.00000
Al29 Al 0.31877 0.57929 0.65556 1.00000
Al30 Al 0.32260 0.57177 0.14696 1.00000
Al31 Al 0.28117 0.05635 0.54526 1.00000
Al32 Al 0.85339 0.19556 0.13919 1.00000
Al33 Al 0.54431 0.18366 0.44419 1.00000
Al34 Al 0.47567 0.81859 0.05313 1.00000
Al35 Al 0.52433 0.18141 0.94687 1.00000
Al36 Al 0.49815 0.99896 0.74072 1.00000
Al37 Al 0.57177 0.32260 0.14696 1.00000
Al38 Al 0.00104 0.50185 0.25928 1.00000
