Li3MnH24(ClO2)6
Alexandria ALEXAlex-ID: agm006309728 · Space group: R-3c (#167)
Basic Information
Formula
Li3MnH24(ClO2)6
Alex-ID
agm006309728
Elements
5
Sites
92
Space group
R-3c (#167)
Crystal system
trigonal
Volume
988.00
ų
Cell a
12.7719
Å
Cell b
12.7719
Å
Cell c
12.7719
Å
α angle
46.13
°
β angle
46.13
°
γ angle
46.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3MnH24(ClO2)6
Li
6.00 · 6.5%
Mn
2.00 · 2.2%
H
48.00 · 52.2%
Cl
12.00 · 13.0%
O
24.00 · 26.1%
Energy & Stability
Energy above hull
0.0281
eV/atom
Formation energy
-1.4594
eV/atom
Corrected total energy
-453.6387
eV
Raw total energy
-433.4220
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7858
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB3C6D12E24_0_spg167
Decomposition
MnH2Cl2O Li2MnCl6 LiCl H2O
Computed at
2025-02-05 02:39:26
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: agm006309728).
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 agm006309728
data_agm006309728
_cell_length_a 12.77192
_cell_length_b 12.77192
_cell_length_c 12.77192
_cell_angle_alpha 46.13294
_cell_angle_beta 46.13294
_cell_angle_gamma 46.13294
_cell_volume 988.00158
_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 0.83561 0.83561 0.83561 1.00000
Li2 Li 0.33561 0.33561 0.33561 1.00000
Li3 Li 0.16439 0.16439 0.16439 1.00000
Li4 Li 0.66439 0.66439 0.66439 1.00000
Li5 Li 0.75000 0.75000 0.75000 1.00000
Li6 Li 0.25000 0.25000 0.25000 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.75699 0.70937 0.15435 1.00000
H2 H 0.15435 0.75699 0.70937 1.00000
H3 H 0.70937 0.15435 0.75699 1.00000
H4 H 0.20937 0.25699 0.65435 1.00000
H5 H 0.65435 0.20937 0.25699 1.00000
H6 H 0.25699 0.65435 0.20937 1.00000
H7 H 0.24301 0.29063 0.84565 1.00000
H8 H 0.84565 0.24301 0.29063 1.00000
H9 H 0.29063 0.84565 0.24301 1.00000
H10 H 0.79063 0.74301 0.34565 1.00000
H11 H 0.34565 0.79063 0.74301 1.00000
H12 H 0.74301 0.34565 0.79063 1.00000
H13 H 0.90065 0.74870 0.05818 1.00000
H14 H 0.05818 0.90065 0.74870 1.00000
H15 H 0.74870 0.05818 0.90065 1.00000
H16 H 0.24870 0.40065 0.55818 1.00000
H17 H 0.55818 0.24870 0.40065 1.00000
H18 H 0.40065 0.55818 0.24870 1.00000
H19 H 0.09935 0.25130 0.94182 1.00000
H20 H 0.94182 0.09935 0.25130 1.00000
H21 H 0.25130 0.94182 0.09935 1.00000
H22 H 0.75130 0.59935 0.44182 1.00000
H23 H 0.44182 0.75130 0.59935 1.00000
H24 H 0.59935 0.44182 0.75130 1.00000
H25 H 0.99877 0.80825 0.57437 1.00000
H26 H 0.57437 0.99877 0.80825 1.00000
H27 H 0.80825 0.57437 0.99877 1.00000
H28 H 0.30825 0.49877 0.07437 1.00000
H29 H 0.07437 0.30825 0.49877 1.00000
H30 H 0.49877 0.07437 0.30825 1.00000
H31 H 0.00123 0.19175 0.42563 1.00000
H32 H 0.42563 0.00123 0.19175 1.00000
H33 H 0.19175 0.42563 0.00123 1.00000
H34 H 0.69175 0.50123 0.92563 1.00000
H35 H 0.92563 0.69175 0.50123 1.00000
H36 H 0.50123 0.92563 0.69175 1.00000
H37 H 0.88787 0.98446 0.50726 1.00000
H38 H 0.50726 0.88787 0.98446 1.00000
H39 H 0.98446 0.50726 0.88787 1.00000
H40 H 0.48446 0.38787 0.00726 1.00000
H41 H 0.00726 0.48446 0.38787 1.00000
H42 H 0.38787 0.00726 0.48446 1.00000
H43 H 0.11213 0.01554 0.49274 1.00000
H44 H 0.49274 0.11213 0.01554 1.00000
H45 H 0.01554 0.49274 0.11213 1.00000
H46 H 0.51554 0.61213 0.99274 1.00000
H47 H 0.99274 0.51554 0.61213 1.00000
H48 H 0.61213 0.99274 0.51554 1.00000
Cl1 Cl 0.25248 0.64304 0.47696 1.00000
Cl2 Cl 0.47696 0.25248 0.64304 1.00000
Cl3 Cl 0.64304 0.47696 0.25248 1.00000
Cl4 Cl 0.14304 0.75248 0.97696 1.00000
Cl5 Cl 0.97696 0.14304 0.75248 1.00000
Cl6 Cl 0.75248 0.97696 0.14304 1.00000
Cl7 Cl 0.74752 0.35696 0.52304 1.00000
Cl8 Cl 0.52304 0.74752 0.35696 1.00000
Cl9 Cl 0.35696 0.52304 0.74752 1.00000
Cl10 Cl 0.85696 0.24752 0.02304 1.00000
Cl11 Cl 0.02304 0.85696 0.24752 1.00000
Cl12 Cl 0.24752 0.02304 0.85696 1.00000
O1 O 0.86194 0.70020 0.06288 1.00000
O2 O 0.06288 0.86194 0.70020 1.00000
O3 O 0.70020 0.06288 0.86194 1.00000
O4 O 0.20020 0.36194 0.56288 1.00000
O5 O 0.56288 0.20020 0.36194 1.00000
O6 O 0.36194 0.56288 0.20020 1.00000
O7 O 0.13806 0.29980 0.93712 1.00000
O8 O 0.93712 0.13806 0.29980 1.00000
O9 O 0.29980 0.93712 0.13806 1.00000
O10 O 0.79980 0.63806 0.43712 1.00000
O11 O 0.43712 0.79980 0.63806 1.00000
O12 O 0.63806 0.43712 0.79980 1.00000
O13 O 0.88713 0.88459 0.60534 1.00000
O14 O 0.60534 0.88713 0.88459 1.00000
O15 O 0.88459 0.60534 0.88713 1.00000
O16 O 0.38459 0.38713 0.10534 1.00000
O17 O 0.10534 0.38459 0.38713 1.00000
O18 O 0.38713 0.10534 0.38459 1.00000
O19 O 0.11287 0.11541 0.39466 1.00000
O20 O 0.39466 0.11287 0.11541 1.00000
O21 O 0.11541 0.39466 0.11287 1.00000
O22 O 0.61541 0.61287 0.89466 1.00000
O23 O 0.89466 0.61541 0.61287 1.00000
O24 O 0.61287 0.89466 0.61541 1.00000
