Li4MnCrO6
Alexandria ALEXAlex-ID: agm005253100 · Space group: P1 (#1)
Basic Information
Formula
Li4MnCrO6
Alex-ID
agm005253100
Elements
4
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
420.52
ų
Cell a
5.0334
Å
Cell b
8.6887
Å
Cell c
9.7466
Å
α angle
97.93
°
β angle
95.08
°
γ angle
89.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4MnCrO6
Li
16.00 · 33.3%
Mn
4.00 · 8.3%
Cr
4.00 · 8.3%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.3772
eV/atom
Formation energy
-2.1978
eV/atom
Corrected total energy
-330.2863
eV
Raw total energy
-298.6559
eV
Electronic Structure
Indirect band gap
1.0654
eV
Direct band gap
1.0903
eV
DOS at Fermi level
-0.0306
Total magnetisation
19.9992
μB
Additional Information
Prototype ID
ABC4D6_122_spg1
Decomposition
Li3CrO4 LiCrO2 Li24Mn11CrO36
Computed at
2024-10-17 07:15:53
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: agm005253100).
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 agm005253100
data_agm005253100
_cell_length_a 5.03340
_cell_length_b 8.68870
_cell_length_c 9.74659
_cell_angle_alpha 97.92714
_cell_angle_beta 95.07688
_cell_angle_gamma 89.56161
_cell_volume 420.52060
_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
Li1 Li 0.99259 0.17057 0.49922 1.00000
Li2 Li 0.87395 0.37494 0.74934 1.00000
Li3 Li 0.75899 0.25005 0.99866 1.00000
Li4 Li 0.73803 0.92467 0.00187 1.00000
Li5 Li 0.75916 0.57784 0.00081 1.00000
Li6 Li 0.62381 0.12200 0.25035 1.00000
Li7 Li 0.50277 0.33205 0.50265 1.00000
Li8 Li 0.50655 0.00241 0.49879 1.00000
Li9 Li 0.49198 0.66680 0.49920 1.00000
Li10 Li 0.37441 0.87514 0.74923 1.00000
Li11 Li 0.25548 0.74956 0.99970 1.00000
Li12 Li 0.23689 0.41759 0.99669 1.00000
Li13 Li 0.25985 0.08166 0.00091 1.00000
Li14 Li 0.12377 0.62076 0.24866 1.00000
Li15 Li 0.00202 0.82498 0.49711 1.00000
Li16 Li 0.00255 0.50177 0.49946 1.00000
Mn1 Mn 0.62578 0.79180 0.25035 1.00000
Mn2 Mn 0.37190 0.54008 0.74844 1.00000
Mn3 Mn 0.37741 0.21042 0.75223 1.00000
Mn4 Mn 0.12521 0.29187 0.25014 1.00000
Cr1 Cr 0.86360 0.70783 0.74904 1.00000
Cr2 Cr 0.88588 0.04215 0.75158 1.00000
Cr3 Cr 0.62162 0.45482 0.24953 1.00000
Cr4 Cr 0.12278 0.95508 0.24992 1.00000
O1 O 0.96664 0.10780 0.13875 1.00000
O2 O 0.92819 0.78824 0.13903 1.00000
O3 O 0.93227 0.42699 0.13397 1.00000
O4 O 0.81660 0.96353 0.36339 1.00000
O5 O 0.82374 0.32533 0.36354 1.00000
O6 O 0.78620 0.64304 0.36190 1.00000
O7 O 0.71970 0.85252 0.63672 1.00000
O8 O 0.67082 0.53192 0.63693 1.00000
O9 O 0.67543 0.17667 0.63721 1.00000
O10 O 0.46814 0.60774 0.13843 1.00000
O11 O 0.57198 0.71218 0.86081 1.00000
O12 O 0.57288 0.07289 0.86427 1.00000
O13 O 0.43270 0.92704 0.13429 1.00000
O14 O 0.42838 0.28761 0.13946 1.00000
O15 O 0.53797 0.39339 0.86226 1.00000
O16 O 0.32369 0.82512 0.36359 1.00000
O17 O 0.31592 0.46350 0.36255 1.00000
O18 O 0.28479 0.14310 0.36225 1.00000
O19 O 0.21058 0.35725 0.63886 1.00000
O20 O 0.17723 0.67814 0.63632 1.00000
O21 O 0.17700 0.03833 0.63985 1.00000
O22 O 0.07435 0.57468 0.86366 1.00000
O23 O 0.07888 0.21837 0.86379 1.00000
O24 O 0.02896 0.89777 0.86425 1.00000
