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TbMnSe2ClO6

Alexandria ALEX

Alex-ID: agm010907919 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TbMnSe2ClO6
Alex-ID
agm010907919
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
357.92
ų
Cell a
6.9957
Å
Cell b
7.3395
Å
Cell c
8.1398
Å
α angle
87.21
°
β angle
109.72
°
γ angle
113.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMnSe2ClO6
Tb
2.00 · 9.1%
Mn
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.1022
eV/atom
Corrected total energy
-149.8198
eV
Raw total energy
-138.0306
eV

Electronic Structure

Indirect band gap
3.5778
eV
Direct band gap
3.6130
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

MnSeO3 TbSeClO3

Computed at

2024-04-10 03:49:15.781114

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: agm010907919).

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 agm010907919
data_agm010907919
_cell_length_a     6.99574
_cell_length_b     7.33947
_cell_length_c     8.13983
_cell_angle_alpha  87.21491
_cell_angle_beta   109.72317
_cell_angle_gamma  113.86016
_cell_volume       357.91601
_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
  Tb1 Tb 0.83654 0.17956 0.46116 1.00000
  Tb2 Tb 0.16346 0.82044 0.53884 1.00000
  Mn1 Mn 0.20331 0.90237 0.02982 1.00000
  Mn2 Mn 0.79669 0.09763 0.97018 1.00000
  Se1 Se 0.82951 0.53144 0.18389 1.00000
  Se2 Se 0.17049 0.46856 0.81611 1.00000
  Se3 Se 0.69611 0.74222 0.67908 1.00000
  Se4 Se 0.30389 0.25778 0.32092 1.00000
  Cl1 Cl 0.42060 0.14138 0.83519 1.00000
  Cl2 Cl 0.57940 0.85862 0.16481 1.00000
  O1 O 0.11814 0.68303 0.80886 1.00000
  O2 O 0.18033 0.46748 0.60664 1.00000
  O3 O 0.47361 0.13225 0.37423 1.00000
  O4 O 0.88186 0.31697 0.19114 1.00000
  O5 O 0.11182 0.10139 0.41271 1.00000
  O6 O 0.16437 0.16689 0.10131 1.00000
  O7 O 0.09547 0.72452 0.23589 1.00000
  O8 O 0.81967 0.53252 0.39336 1.00000
  O9 O 0.90453 0.27548 0.76411 1.00000
  O10 O 0.52639 0.86775 0.62577 1.00000
  O11 O 0.83563 0.83311 0.89869 1.00000
  O12 O 0.88818 0.89861 0.58729 1.00000
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