MnTe2H20(CN)4
Alexandria ALEXAlex-ID: agm005282961 · Space group: C2/c (#15)
Basic Information
Formula
MnTe2H20(CN)4
Alex-ID
agm005282961
Elements
5
Sites
62
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
681.99
ų
Cell a
6.4509
Å
Cell b
9.6078
Å
Cell c
12.1725
Å
α angle
105.36
°
β angle
90.00
°
γ angle
109.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnTe2H20(CN)4
Mn
2.00 · 3.2%
Te
4.00 · 6.5%
H
40.00 · 64.5%
C
8.00 · 12.9%
N
8.00 · 12.9%
Energy & Stability
Energy above hull
0.0798
eV/atom
Formation energy
-0.3419
eV/atom
Corrected total energy
-319.1057
eV
Raw total energy
-319.1057
eV
Electronic Structure
Indirect band gap
0.9140
eV
Direct band gap
0.9772
eV
DOS at Fermi level
-0.0647
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
AB2C4D4E20_7_spg15
Decomposition
MnTe2 H4C H3N C
Computed at
2024-10-04 20:58:08
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: agm005282961).
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 agm005282961
data_agm005282961
_cell_length_a 6.45090
_cell_length_b 9.60775
_cell_length_c 12.17254
_cell_angle_alpha 105.35644
_cell_angle_beta 90.00000
_cell_angle_gamma 109.61592
_cell_volume 681.99093
_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 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.50000 1.00000
Te1 Te 0.16422 0.87028 0.79078 1.00000
Te2 Te 0.29395 0.12972 0.70922 1.00000
Te3 Te 0.83578 0.12972 0.20922 1.00000
Te4 Te 0.70605 0.87028 0.29078 1.00000
H1 H 0.65770 0.11942 0.82428 1.00000
H2 H 0.53828 0.88058 0.67572 1.00000
H3 H 0.34230 0.88058 0.17572 1.00000
H4 H 0.46172 0.11942 0.32428 1.00000
H5 H 0.85328 0.06252 0.86414 1.00000
H6 H 0.79076 0.93748 0.63586 1.00000
H7 H 0.14672 0.93748 0.13586 1.00000
H8 H 0.20924 0.06252 0.36414 1.00000
H9 H 0.96373 0.30997 0.03008 1.00000
H10 H 0.65376 0.69003 0.46992 1.00000
H11 H 0.03627 0.69003 0.96992 1.00000
H12 H 0.34624 0.30997 0.53008 1.00000
H13 H 0.79913 0.36310 0.94261 1.00000
H14 H 0.43603 0.63690 0.55739 1.00000
H15 H 0.20087 0.63690 0.05739 1.00000
H16 H 0.56397 0.36310 0.44261 1.00000
H17 H 0.03792 0.32310 0.89045 1.00000
H18 H 0.71482 0.67690 0.60955 1.00000
H19 H 0.96208 0.67690 0.10955 1.00000
H20 H 0.28518 0.32310 0.39045 1.00000
H21 H 0.79295 0.84768 0.93431 1.00000
H22 H 0.94527 0.15232 0.56569 1.00000
H23 H 0.20705 0.15232 0.06569 1.00000
H24 H 0.05473 0.84768 0.43431 1.00000
H25 H 0.66057 0.78748 0.03743 1.00000
H26 H 0.87309 0.21252 0.46257 1.00000
H27 H 0.33943 0.21252 0.96257 1.00000
H28 H 0.12691 0.78748 0.53743 1.00000
H29 H 0.50119 0.66328 0.79015 1.00000
H30 H 0.83791 0.33672 0.70985 1.00000
H31 H 0.49881 0.33672 0.20985 1.00000
H32 H 0.16209 0.66328 0.29015 1.00000
H33 H 0.62726 0.57194 0.86592 1.00000
H34 H 0.05532 0.42806 0.63408 1.00000
H35 H 0.37274 0.42806 0.13408 1.00000
H36 H 0.94468 0.57194 0.36592 1.00000
H37 H 0.36719 0.58978 0.90009 1.00000
H38 H 0.77742 0.41022 0.59991 1.00000
H39 H 0.63281 0.41022 0.09991 1.00000
H40 H 0.22258 0.58978 0.40009 1.00000
C1 C 0.89816 0.28966 0.94162 1.00000
C2 C 0.60851 0.71034 0.55838 1.00000
C3 C 0.10184 0.71034 0.05838 1.00000
C4 C 0.39149 0.28966 0.44162 1.00000
C5 C 0.52900 0.64789 0.87434 1.00000
C6 C 0.88111 0.35211 0.62566 1.00000
C7 C 0.47100 0.35211 0.12566 1.00000
C8 C 0.11889 0.64789 0.37434 1.00000
N1 N 0.75536 0.12694 0.89436 1.00000
N2 N 0.62843 0.87306 0.60564 1.00000
N3 N 0.24464 0.87306 0.10564 1.00000
N4 N 0.37157 0.12694 0.39436 1.00000
N5 N 0.63670 0.80021 0.95750 1.00000
N6 N 0.83649 0.19979 0.54250 1.00000
N7 N 0.36330 0.19979 0.04250 1.00000
N8 N 0.16351 0.80021 0.45750 1.00000
