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TmFeSe2ClO6

Alexandria ALEX

Alex-ID: agm010889286 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TmFeSe2ClO6
Alex-ID
agm010889286
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.19
ų
Cell a
6.8928
Å
Cell b
7.2177
Å
Cell c
8.0564
Å
α angle
87.82
°
β angle
110.33
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmFeSe2ClO6
Tm
2.00 · 9.1%
Fe
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-2.0321
eV/atom
Corrected total energy
-146.5442
eV
Raw total energy
-132.6507
eV

Electronic Structure

Indirect band gap
3.5206
eV
Direct band gap
3.5345
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0024
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

FeSeO3 TmSeClO3

Computed at

2024-05-05 02:57:57.767952

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: agm010889286).

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 agm010889286
data_agm010889286
_cell_length_a     6.89285
_cell_length_b     7.21771
_cell_length_c     8.05644
_cell_angle_alpha  87.82454
_cell_angle_beta   110.33009
_cell_angle_gamma  112.12020
_cell_volume       346.18562
_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 0.84799 0.18617 0.45816 1.00000
  Tm2 Tm 0.15201 0.81383 0.54184 1.00000
  Fe1 Fe 0.20590 0.89966 0.03197 1.00000
  Fe2 Fe 0.79410 0.10034 0.96803 1.00000
  Se1 Se 0.83268 0.53751 0.17947 1.00000
  Se2 Se 0.16732 0.46249 0.82053 1.00000
  Se3 Se 0.69270 0.74386 0.67589 1.00000
  Se4 Se 0.30730 0.25614 0.32411 1.00000
  Cl1 Cl 0.41630 0.13652 0.83715 1.00000
  Cl2 Cl 0.58370 0.86348 0.16285 1.00000
  O1 O 0.11633 0.68457 0.81146 1.00000
  O2 O 0.17702 0.46010 0.60902 1.00000
  O3 O 0.49697 0.14581 0.38033 1.00000
  O4 O 0.88367 0.31543 0.18854 1.00000
  O5 O 0.12049 0.09611 0.41790 1.00000
  O6 O 0.16643 0.15761 0.10250 1.00000
  O7 O 0.10042 0.72549 0.23702 1.00000
  O8 O 0.82298 0.53990 0.39098 1.00000
  O9 O 0.89958 0.27451 0.76298 1.00000
  O10 O 0.50303 0.85419 0.61967 1.00000
  O11 O 0.83357 0.84239 0.89750 1.00000
  O12 O 0.87951 0.90389 0.58210 1.00000
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