MnH4(C2O3)2
Alexandria ALEXAlex-ID: agm006231502 · Space group: C2/c (#15)
Basic Information
Formula
MnH4(C2O3)2
Alex-ID
agm006231502
Elements
4
Sites
90
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,187.60
ų
Cell a
8.4102
Å
Cell b
8.4102
Å
Cell c
16.7906
Å
α angle
89.92
°
β angle
89.92
°
γ angle
90.34
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnH4(C2O3)2
Mn
6.00 · 6.7%
H
24.00 · 26.7%
C
24.00 · 26.7%
O
36.00 · 40.0%
Energy & Stability
Energy above hull
0.1718
eV/atom
Formation energy
-1.2292
eV/atom
Corrected total energy
-643.2653
eV
Raw total energy
-607.8978
eV
Electronic Structure
Indirect band gap
2.2606
eV
Direct band gap
2.2606
eV
DOS at Fermi level
0.0000
Total magnetisation
30.0000
μB
Additional Information
Prototype ID
AB4C4D6_4_spg15
Decomposition
MnCO3 H2O C CO2
Computed at
2024-01-30 10:20:48
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: agm006231502).
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 agm006231502
data_agm006231502
_cell_length_a 8.41019
_cell_length_b 8.41019
_cell_length_c 16.79062
_cell_angle_alpha 89.91688
_cell_angle_beta 89.91688
_cell_angle_gamma 90.34300
_cell_volume 1187.59765
_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
Mn1 Mn 0.00204 0.99796 0.75000 1.00000
Mn2 Mn 0.99796 0.00204 0.25000 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
Mn4 Mn 0.50000 0.00000 0.00000 1.00000
Mn5 Mn 0.00000 0.50000 0.00000 1.00000
Mn6 Mn 0.50000 0.00000 0.50000 1.00000
H1 H 0.80814 0.75364 0.53688 1.00000
H2 H 0.19186 0.24636 0.46312 1.00000
H3 H 0.24636 0.19186 0.96312 1.00000
H4 H 0.75364 0.80814 0.03688 1.00000
H5 H 0.07003 0.19440 0.62303 1.00000
H6 H 0.92997 0.80560 0.37697 1.00000
H7 H 0.80560 0.92997 0.87697 1.00000
H8 H 0.19440 0.07003 0.12303 1.00000
H9 H 0.06414 0.75496 0.09700 1.00000
H10 H 0.93586 0.24504 0.90300 1.00000
H11 H 0.24504 0.93586 0.40300 1.00000
H12 H 0.75496 0.06414 0.59700 1.00000
H13 H 0.95656 0.75653 0.59790 1.00000
H14 H 0.04344 0.24347 0.40210 1.00000
H15 H 0.24347 0.04344 0.90210 1.00000
H16 H 0.75653 0.95656 0.09790 1.00000
H17 H 0.19583 0.75601 0.02683 1.00000
H18 H 0.80417 0.24399 0.97317 1.00000
H19 H 0.24399 0.80417 0.47317 1.00000
H20 H 0.75601 0.19583 0.52683 1.00000
H21 H 0.94967 0.80450 0.87803 1.00000
H22 H 0.05033 0.19550 0.12197 1.00000
H23 H 0.19550 0.05033 0.62197 1.00000
H24 H 0.80450 0.94967 0.37803 1.00000
C1 C 0.01600 0.61455 0.72725 1.00000
C2 C 0.98400 0.38544 0.27275 1.00000
C3 C 0.38544 0.98400 0.77275 1.00000
C4 C 0.61455 0.01600 0.22725 1.00000
C5 C 0.00571 0.54447 0.80764 1.00000
C6 C 0.99429 0.45553 0.19236 1.00000
C7 C 0.45553 0.99429 0.69236 1.00000
C8 C 0.54447 0.00571 0.30764 1.00000
C9 C 0.38479 0.54487 0.49880 1.00000
C10 C 0.61521 0.45513 0.50120 1.00000
C11 C 0.45513 0.61521 0.00120 1.00000
C12 C 0.54487 0.38479 0.99880 1.00000
C13 C 0.61507 0.54507 0.00664 1.00000
C14 C 0.38493 0.45493 0.99336 1.00000
C15 C 0.45493 0.38493 0.49336 1.00000
C16 C 0.54507 0.61507 0.50664 1.00000
C17 C 0.01999 0.45400 0.69235 1.00000
C18 C 0.98001 0.54600 0.30765 1.00000
C19 C 0.54600 0.98001 0.80765 1.00000
C20 C 0.45400 0.01999 0.19235 1.00000
C21 C 0.00411 0.38378 0.77254 1.00000
C22 C 0.99589 0.61622 0.22746 1.00000
C23 C 0.61622 0.99589 0.72746 1.00000
C24 C 0.38378 0.00411 0.27254 1.00000
O1 O 0.08465 0.72646 0.04059 1.00000
O2 O 0.91535 0.27354 0.95941 1.00000
O3 O 0.27354 0.91535 0.45941 1.00000
O4 O 0.72646 0.08465 0.54059 1.00000
O5 O 0.03195 0.39775 0.62273 1.00000
O6 O 0.96805 0.60225 0.37727 1.00000
O7 O 0.60225 0.96805 0.87727 1.00000
O8 O 0.39775 0.03195 0.12273 1.00000
O9 O 0.99004 0.24484 0.80085 1.00000
O10 O 0.00996 0.75516 0.19915 1.00000
O11 O 0.75516 0.00996 0.69915 1.00000
O12 O 0.24484 0.99004 0.30085 1.00000
O13 O 0.91963 0.91477 0.86351 1.00000
O14 O 0.08037 0.08523 0.13649 1.00000
O15 O 0.08523 0.08037 0.63649 1.00000
O16 O 0.91477 0.91963 0.36351 1.00000
O17 O 0.92189 0.72591 0.54356 1.00000
O18 O 0.07811 0.27409 0.45644 1.00000
O19 O 0.27409 0.07811 0.95644 1.00000
O20 O 0.72591 0.92189 0.04356 1.00000
O21 O 0.99966 0.60152 0.87718 1.00000
O22 O 0.00034 0.39848 0.12282 1.00000
O23 O 0.39848 0.00034 0.62282 1.00000
O24 O 0.60152 0.99966 0.37718 1.00000
O25 O 0.24581 0.60143 0.49759 1.00000
O26 O 0.75419 0.39857 0.50241 1.00000
O27 O 0.39857 0.75419 0.00241 1.00000
O28 O 0.60143 0.24581 0.99759 1.00000
O29 O 0.75382 0.60137 0.01533 1.00000
O30 O 0.24618 0.39863 0.98467 1.00000
O31 O 0.39863 0.24618 0.48467 1.00000
O32 O 0.60137 0.75382 0.51533 1.00000
O33 O 0.01812 0.75359 0.69855 1.00000
O34 O 0.98188 0.24641 0.30145 1.00000
O35 O 0.24641 0.98188 0.80145 1.00000
O36 O 0.75359 0.01812 0.19855 1.00000
