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KMnTl(MoO4)3

Alexandria ALEX

Alex-ID: agm010948469 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
KMnTl(MoO4)3
Alex-ID
agm010948469
Elements
5
Sites
36
Space group
R32 (#155)
Crystal system
trigonal
Volume
705.42
ų
Cell a
10.1462
Å
Cell b
10.1462
Å
Cell c
10.1462
Å
α angle
58.04
°
β angle
58.04
°
γ angle
58.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnTl(MoO4)3
K
2.00 · 5.6%
Mn
2.00 · 5.6%
Tl
2.00 · 5.6%
Mo
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0061
eV/atom
Corrected total energy
-281.4807
eV
Raw total energy
-240.0781
eV

Electronic Structure

Indirect band gap
1.5987
eV
Direct band gap
1.6001
eV
DOS at Fermi level
-0.0001
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD3E12_12_spg155

Decomposition

KMnTl(MoO4)3

Computed at

2024-09-30 20:14:36.951228

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: agm010948469).

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 agm010948469
data_agm010948469
_cell_length_a     10.14622
_cell_length_b     10.14622
_cell_length_c     10.14622
_cell_angle_alpha  58.04241
_cell_angle_beta   58.04241
_cell_angle_gamma  58.04241
_cell_volume       705.42269
_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 0.74649 0.74649 0.74649 1.00000
  K2 K 0.25351 0.25351 0.25351 1.00000
  Mn1 Mn 0.39447 0.39447 0.39447 1.00000
  Mn2 Mn 0.60553 0.60553 0.60553 1.00000
  Tl1 Tl 0.89230 0.89230 0.89230 1.00000
  Tl2 Tl 0.10770 0.10770 0.10770 1.00000
  Mo1 Mo 0.29100 0.00000 0.70900 1.00000
  Mo2 Mo 0.70900 0.29100 0.00000 1.00000
  Mo3 Mo 0.21589 0.50000 0.78411 1.00000
  Mo4 Mo 0.50000 0.78411 0.21589 1.00000
  Mo5 Mo 0.78411 0.21589 0.50000 1.00000
  Mo6 Mo 0.00000 0.70900 0.29100 1.00000
  O1 O 0.47324 0.82376 0.67899 1.00000
  O2 O 0.38097 0.54815 0.74388 1.00000
  O3 O 0.67899 0.47324 0.82376 1.00000
  O4 O 0.80371 0.02330 0.67589 1.00000
  O5 O 0.11333 0.97424 0.73784 1.00000
  O6 O 0.73784 0.11333 0.97424 1.00000
  O7 O 0.02330 0.67589 0.80371 1.00000
  O8 O 0.67589 0.80371 0.02330 1.00000
  O9 O 0.97424 0.73784 0.11333 1.00000
  O10 O 0.45185 0.61903 0.25612 1.00000
  O11 O 0.54815 0.74388 0.38097 1.00000
  O12 O 0.19629 0.32411 0.97670 1.00000
  O13 O 0.88667 0.26216 0.02576 1.00000
  O14 O 0.82376 0.67899 0.47324 1.00000
  O15 O 0.52676 0.32101 0.17624 1.00000
  O16 O 0.26216 0.02576 0.88667 1.00000
  O17 O 0.97670 0.19629 0.32411 1.00000
  O18 O 0.74388 0.38097 0.54815 1.00000
  O19 O 0.32411 0.97670 0.19629 1.00000
  O20 O 0.61903 0.25612 0.45185 1.00000
  O21 O 0.02576 0.88667 0.26216 1.00000
  O22 O 0.17624 0.52676 0.32101 1.00000
  O23 O 0.25612 0.45185 0.61903 1.00000
  O24 O 0.32101 0.17624 0.52676 1.00000
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