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ThMnSe2ClO6

Alexandria ALEX

Alex-ID: agm010897779 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ThMnSe2ClO6
Alex-ID
agm010897779
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
372.46
ų
Cell a
7.0570
Å
Cell b
7.2854
Å
Cell c
8.3294
Å
α angle
85.70
°
β angle
107.36
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMnSe2ClO6
Th
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
0.1539
eV/atom
Formation energy
-2.0863
eV/atom
Corrected total energy
-155.0504
eV
Raw total energy
-143.2612
eV

Electronic Structure

Indirect band gap
0.3691
eV
Direct band gap
0.4136
eV
DOS at Fermi level
0.2862
Total magnetisation
12.0308
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Mn2SeCl2O3 Th(SeO3)2 ThO2 Se

Computed at

2024-04-23 14:31:14.959955

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: agm010897779).

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 agm010897779
data_agm010897779
_cell_length_a     7.05697
_cell_length_b     7.28543
_cell_length_c     8.32936
_cell_angle_alpha  85.70383
_cell_angle_beta   107.36477
_cell_angle_gamma  114.12992
_cell_volume       372.46151
_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
  Th1 Th 0.83464 0.14722 0.47785 1.00000
  Th2 Th 0.16536 0.85278 0.52215 1.00000
  Mn1 Mn 0.18487 0.89146 0.00528 1.00000
  Mn2 Mn 0.81513 0.10854 0.99472 1.00000
  Se1 Se 0.81865 0.53687 0.18893 1.00000
  Se2 Se 0.18135 0.46313 0.81107 1.00000
  Se3 Se 0.65110 0.70589 0.72214 1.00000
  Se4 Se 0.34890 0.29411 0.27786 1.00000
  Cl1 Cl 0.44121 0.14401 0.82998 1.00000
  Cl2 Cl 0.55879 0.85599 0.17002 1.00000
  O1 O 0.14079 0.68313 0.81076 1.00000
  O2 O 0.16971 0.45569 0.60000 1.00000
  O3 O 0.45873 0.13077 0.39345 1.00000
  O4 O 0.85921 0.31687 0.18924 1.00000
  O5 O 0.07106 0.09285 0.38474 1.00000
  O6 O 0.17459 0.16231 0.08905 1.00000
  O7 O 0.08284 0.72442 0.21872 1.00000
  O8 O 0.83029 0.54431 0.40000 1.00000
  O9 O 0.91716 0.27558 0.78128 1.00000
  O10 O 0.54127 0.86923 0.60655 1.00000
  O11 O 0.82541 0.83769 0.91095 1.00000
  O12 O 0.92894 0.90715 0.61526 1.00000
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