MnCO3
Alexandria ALEXAlex-ID: agm005240636 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4458_spg14
MnCO3
2023-05-08 00:47:29.397174
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240636).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005240636
data_agm005240636
_cell_length_a 5.36027
_cell_length_b 5.96475
_cell_length_c 6.93897
_cell_angle_alpha 83.87715
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 220.59147
_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 0.77306 0.58691 0.09230 1.00000
Mn2 Mn 0.27306 0.41309 0.40770 1.00000
Mn3 Mn 0.22694 0.41309 0.90770 1.00000
Mn4 Mn 0.72694 0.58691 0.59230 1.00000
C1 C 0.59988 0.06711 0.04759 1.00000
C2 C 0.09988 0.93289 0.45241 1.00000
C3 C 0.40012 0.93289 0.95241 1.00000
C4 C 0.90012 0.06711 0.54759 1.00000
O1 O 0.55106 0.27932 0.04476 1.00000
O2 O 0.05106 0.72068 0.45524 1.00000
O3 O 0.44894 0.72068 0.95524 1.00000
O4 O 0.94894 0.27932 0.54476 1.00000
O5 O 0.78800 0.96738 0.11783 1.00000
O6 O 0.28800 0.03262 0.38217 1.00000
O7 O 0.21200 0.03262 0.88217 1.00000
O8 O 0.71200 0.96738 0.61783 1.00000
O9 O 0.08788 0.43001 0.16268 1.00000
O10 O 0.58788 0.56999 0.33732 1.00000
O11 O 0.91212 0.56999 0.83732 1.00000
O12 O 0.41212 0.43001 0.66268 1.00000
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