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CsMn(TcO4)2

Alexandria ALEX

Alex-ID: agm004880199 · Space group: C2/m (#12)

Basic Information

Formula
CsMn(TcO4)2
Alex-ID
agm004880199
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.49
ų
Cell a
5.6666
Å
Cell b
5.6666
Å
Cell c
8.7046
Å
α angle
86.74
°
β angle
86.74
°
γ angle
63.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn(TcO4)2
Cs
1.00 · 8.3%
Mn
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.0569
eV/atom
Corrected total energy
-95.1065
eV
Raw total energy
-87.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
5.7208
Total magnetisation
3.9418
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

Mn3O4 Mn(TcO4)2 CsTcO4 TcO2

Computed at

2023-01-04 17:34:54.890634

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: agm004880199).

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 agm004880199
data_agm004880199
_cell_length_a     5.66665
_cell_length_b     5.66665
_cell_length_c     8.70460
_cell_angle_alpha  86.74017
_cell_angle_beta   86.74017
_cell_angle_gamma  62.99783
_cell_volume       248.48832
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.63706 0.63706 0.20392 1.00000
  Tc2 Tc 0.36294 0.36294 0.79608 1.00000
  O1 O 0.70775 0.21594 0.82912 1.00000
  O2 O 0.78801 0.78801 0.07891 1.00000
  O3 O 0.68159 0.68159 0.39538 1.00000
  O4 O 0.31841 0.31841 0.60462 1.00000
  O5 O 0.21199 0.21199 0.92109 1.00000
  O6 O 0.21594 0.70775 0.82912 1.00000
  O7 O 0.78406 0.29225 0.17088 1.00000
  O8 O 0.29225 0.78406 0.17088 1.00000
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