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KMnTlO4

Alexandria ALEX

Alex-ID: agm005059664 · Space group: Cmcm (#63)

Basic Information

Formula
KMnTlO4
Alex-ID
agm005059664
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.79
ų
Cell a
6.0608
Å
Cell b
6.0608
Å
Cell c
8.2495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnTlO4
K
2.00 · 14.3%
Mn
2.00 · 14.3%
Tl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-1.4500
eV/atom
Corrected total energy
-85.2416
eV
Raw total energy
-76.2615
eV

Electronic Structure

Indirect band gap
0.0955
eV
Direct band gap
0.0955
eV
DOS at Fermi level
1.6669
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4_532_spg63

Decomposition

K3MnO4 KTlO2 KMn4O8 Tl2O3

Computed at

2022-07-16 02:48:10.630899

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: agm005059664).

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 agm005059664
data_agm005059664
_cell_length_a     6.06076
_cell_length_b     6.06076
_cell_length_c     8.24951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.66717
_cell_volume       270.79417
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.14667 0.85333 0.25000 1.00000
  Mn2 Mn 0.85333 0.14667 0.75000 1.00000
  Tl1 Tl 0.82209 0.17791 0.25000 1.00000
  Tl2 Tl 0.17791 0.82209 0.75000 1.00000
  O1 O 0.16311 0.26097 0.75000 1.00000
  O2 O 0.73903 0.83689 0.75000 1.00000
  O3 O 0.76354 0.23646 0.91603 1.00000
  O4 O 0.76354 0.23646 0.58397 1.00000
  O5 O 0.23646 0.76354 0.08397 1.00000
  O6 O 0.23646 0.76354 0.41603 1.00000
  O7 O 0.83689 0.73903 0.25000 1.00000
  O8 O 0.26097 0.16311 0.25000 1.00000
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