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KTl2CrO4

Alexandria ALEX

Alex-ID: agm004768435 · Space group: Pmn2_1 (#31)

Basic Information

Formula
KTl2CrO4
Alex-ID
agm004768435
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
360.79
ų
Cell a
5.6904
Å
Cell b
8.0056
Å
Cell c
7.9199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2CrO4
K
2.00 · 12.5%
Tl
4.00 · 25.0%
Cr
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-1.5717
eV/atom
Corrected total energy
-95.7296
eV
Raw total energy
-86.0853
eV

Electronic Structure

Indirect band gap
0.9244
eV
Direct band gap
0.9328
eV
DOS at Fermi level
-0.0653
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_653_spg31

Decomposition

Tl4O3 Tl2O K2CrO4 Cr2O3

Computed at

2022-07-19 00:44:28.793142

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: agm004768435).

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 agm004768435
data_agm004768435
_cell_length_a     5.69044
_cell_length_b     8.00563
_cell_length_c     7.91986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.79322
_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 0.98772 0.11444 0.50000 1.00000
  K2 K 0.48772 0.88556 0.00000 1.00000
  Tl1 Tl 0.48340 0.31845 0.25634 1.00000
  Tl2 Tl 0.48340 0.31845 0.74366 1.00000
  Tl3 Tl 0.98340 0.68155 0.75634 1.00000
  Tl4 Tl 0.98340 0.68155 0.24366 1.00000
  Cr1 Cr 0.50272 0.86614 0.50000 1.00000
  Cr2 Cr 0.00272 0.13386 0.00000 1.00000
  O1 O 0.30389 0.18925 0.00000 1.00000
  O2 O 0.80389 0.81075 0.50000 1.00000
  O3 O 0.47581 0.08461 0.50000 1.00000
  O4 O 0.97581 0.91539 0.00000 1.00000
  O5 O 0.38150 0.79103 0.68279 1.00000
  O6 O 0.88150 0.20897 0.18279 1.00000
  O7 O 0.88150 0.20897 0.81721 1.00000
  O8 O 0.38150 0.79103 0.31721 1.00000
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