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TmNiSe2ClO6

Alexandria ALEX

Alex-ID: agm010910464 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TmNiSe2ClO6
Alex-ID
agm010910464
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
340.00
ų
Cell a
6.8158
Å
Cell b
7.2342
Å
Cell c
7.9774
Å
α angle
87.27
°
β angle
109.86
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNiSe2ClO6
Tm
2.00 · 9.1%
Ni
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-1.8597
eV/atom
Corrected total energy
-137.3920
eV
Raw total energy
-124.6365
eV

Electronic Structure

Indirect band gap
3.4201
eV
Direct band gap
3.4539
eV
DOS at Fermi level
0.0000
Total magnetisation
3.8863
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Tm2(SeO3)3 NiSeO3 NiCl2

Computed at

2025-01-29 01:32:32

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: agm010910464).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010910464
data_agm010910464
_cell_length_a     6.81584
_cell_length_b     7.23424
_cell_length_c     7.97736
_cell_angle_alpha  87.27156
_cell_angle_beta   109.85515
_cell_angle_gamma  112.59691
_cell_volume       339.99925
_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 0.84882 0.18558 0.46245 1.00000
  Tm2 Tm 0.15118 0.81442 0.53755 1.00000
  Ni1 Ni 0.18856 0.89761 0.01631 1.00000
  Ni2 Ni 0.81144 0.10239 0.98369 1.00000
  Se1 Se 0.83512 0.53819 0.17187 1.00000
  Se2 Se 0.16488 0.46181 0.82813 1.00000
  Se3 Se 0.69185 0.74108 0.67809 1.00000
  Se4 Se 0.30815 0.25892 0.32191 1.00000
  Cl1 Cl 0.41322 0.12330 0.83851 1.00000
  Cl2 Cl 0.58678 0.87670 0.16149 1.00000
  O1 O 0.10682 0.67966 0.81177 1.00000
  O2 O 0.17477 0.45670 0.61485 1.00000
  O3 O 0.50066 0.15234 0.38802 1.00000
  O4 O 0.89318 0.32034 0.18823 1.00000
  O5 O 0.11979 0.09923 0.41896 1.00000
  O6 O 0.16544 0.15258 0.10151 1.00000
  O7 O 0.10250 0.73185 0.22448 1.00000
  O8 O 0.82523 0.54330 0.38515 1.00000
  O9 O 0.89750 0.26815 0.77552 1.00000
  O10 O 0.49934 0.84766 0.61198 1.00000
  O11 O 0.83456 0.84742 0.89849 1.00000
  O12 O 0.88021 0.90077 0.58104 1.00000
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