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Tm2MnSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010697409 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tm2MnSe2(SO7)2
Alex-ID
agm010697409
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.65
ų
Cell a
5.2257
Å
Cell b
7.7196
Å
Cell c
8.3038
Å
α angle
113.04
°
β angle
104.92
°
γ angle
88.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2MnSe2(SO7)2
Tm
2.00 · 9.5%
Mn
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-2.4217
eV/atom
Corrected total energy
-153.6195
eV
Raw total energy
-140.7796
eV

Electronic Structure

Indirect band gap
3.7647
eV
Direct band gap
3.8700
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Tm2MnSe2(SO7)2

Computed at

2024-12-03 19:13:18

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: agm010697409).

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 agm010697409
data_agm010697409
_cell_length_a     5.22573
_cell_length_b     7.71958
_cell_length_c     8.30376
_cell_angle_alpha  113.04447
_cell_angle_beta   104.91596
_cell_angle_gamma  88.80952
_cell_volume       296.65252
_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 0.10177 0.25090 0.98572 1.00000
  Tm2 Tm 0.89823 0.74910 0.01428 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.56356 0.28059 0.70549 1.00000
  Se2 Se 0.43644 0.71941 0.29451 1.00000
  S1 S 0.77794 0.24433 0.23954 1.00000
  S2 S 0.22206 0.75567 0.76046 1.00000
  O1 O 0.95756 0.39697 0.25025 1.00000
  O2 O 0.04244 0.60303 0.74975 1.00000
  O3 O 0.84323 0.21563 0.40973 1.00000
  O4 O 0.15677 0.78437 0.59027 1.00000
  O5 O 0.49570 0.28417 0.19401 1.00000
  O6 O 0.50430 0.71583 0.80599 1.00000
  O7 O 0.82445 0.07145 0.08330 1.00000
  O8 O 0.17555 0.92855 0.91670 1.00000
  O9 O 0.75602 0.43373 0.91712 1.00000
  O10 O 0.24398 0.56627 0.08288 1.00000
  O11 O 0.29633 0.20395 0.75565 1.00000
  O12 O 0.70367 0.79605 0.24435 1.00000
  O13 O 0.76940 0.09806 0.69920 1.00000
  O14 O 0.23060 0.90194 0.30080 1.00000
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