TmNiSe2ClO6
Alexandria ALEXAlex-ID: agm010899983 · Space group: P-1 (#2)
Basic Information
Formula
TmNiSe2ClO6
Alex-ID
agm010899983
Elements
5
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
670.19
ų
Cell a
7.1497
Å
Cell b
8.8271
Å
Cell c
12.1404
Å
α angle
101.37
°
β angle
105.92
°
γ angle
107.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TmNiSe2ClO6
Tm
4.00 · 9.1%
Ni
4.00 · 9.1%
Se
8.00 · 18.2%
Cl
4.00 · 9.1%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0334
eV/atom
Formation energy
-1.8598
eV/atom
Corrected total energy
-274.7901
eV
Raw total energy
-249.2792
eV
Electronic Structure
Indirect band gap
3.3030
eV
Direct band gap
3.3052
eV
DOS at Fermi level
0.0000
Total magnetisation
7.8701
μB
Additional Information
Prototype ID
ABCD2E6_36_spg2
Decomposition
Tm2(SeO3)3 NiSeO3 NiCl2
Computed at
2025-01-02 00:41:50
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: agm010899983).
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 agm010899983
data_agm010899983
_cell_length_a 7.14965
_cell_length_b 8.82710
_cell_length_c 12.14040
_cell_angle_alpha 101.36556
_cell_angle_beta 105.91693
_cell_angle_gamma 107.32263
_cell_volume 670.19190
_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
Tm1 Tm 0.66498 0.38926 0.42769 1.00000
Tm2 Tm 0.33502 0.61074 0.57231 1.00000
Tm3 Tm 0.67260 0.92169 0.91345 1.00000
Tm4 Tm 0.32740 0.07831 0.08655 1.00000
Ni1 Ni 0.59254 0.62798 0.16934 1.00000
Ni2 Ni 0.39785 0.84667 0.34055 1.00000
Ni3 Ni 0.40746 0.37202 0.83066 1.00000
Ni4 Ni 0.60215 0.15333 0.65945 1.00000
Se1 Se 0.23145 0.95325 0.75522 1.00000
Se2 Se 0.99013 0.27187 0.91428 1.00000
Se3 Se 0.96452 0.73738 0.42263 1.00000
Se4 Se 0.03548 0.26262 0.57737 1.00000
Se5 Se 0.22606 0.41687 0.26081 1.00000
Se6 Se 0.76855 0.04675 0.24478 1.00000
Se7 Se 0.77394 0.58313 0.73919 1.00000
Se8 Se 0.00987 0.72813 0.08572 1.00000
Cl1 Cl 0.42087 0.63765 0.95612 1.00000
Cl2 Cl 0.36415 0.10877 0.45151 1.00000
Cl3 Cl 0.57913 0.36235 0.04388 1.00000
Cl4 Cl 0.63585 0.89123 0.54849 1.00000
O1 O 0.02688 0.14956 0.00888 1.00000
O2 O 0.63014 0.16780 0.28012 1.00000
O3 O 0.18049 0.70459 0.39779 1.00000
O4 O 0.64608 0.71736 0.76589 1.00000
O5 O 0.02674 0.35548 0.46389 1.00000
O6 O 0.64487 0.87347 0.28325 1.00000
O7 O 0.97312 0.85044 0.99112 1.00000
O8 O 0.74450 0.12163 0.82003 1.00000
O9 O 0.25550 0.87837 0.17997 1.00000
O10 O 0.87282 0.76894 0.17456 1.00000
O11 O 0.81951 0.29541 0.60221 1.00000
O12 O 0.12718 0.23106 0.82544 1.00000
O13 O 0.25153 0.43124 0.68330 1.00000
O14 O 0.68549 0.43062 0.80303 1.00000
O15 O 0.31451 0.56938 0.19697 1.00000
O16 O 0.39934 0.50459 0.40748 1.00000
O17 O 0.97326 0.64452 0.53611 1.00000
O18 O 0.36305 0.99806 0.90814 1.00000
O19 O 0.63695 0.00194 0.09186 1.00000
O20 O 0.35392 0.28264 0.23411 1.00000
O21 O 0.36986 0.83220 0.71988 1.00000
O22 O 0.35513 0.12653 0.71675 1.00000
O23 O 0.74847 0.56876 0.31670 1.00000
O24 O 0.60066 0.49541 0.59252 1.00000
