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KPmTlO3

Alexandria ALEX

Alex-ID: agm005031997 · Space group: P2_1/m (#11)

Basic Information

Formula
KPmTlO3
Alex-ID
agm005031997
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.63
ų
Cell a
3.6012
Å
Cell b
11.4635
Å
Cell c
7.1049
Å
α angle
109.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmTlO3
K
2.00 · 16.7%
Pm
2.00 · 16.7%
Tl
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-2.2513
eV/atom
Corrected total energy
-73.2032
eV
Raw total energy
-68.9894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_593_spg11

Decomposition

KTlO KTlO2 Pm2O3

Computed at

2022-07-09 13:33:15.015359

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: agm005031997).

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 agm005031997
data_agm005031997
_cell_length_a     3.60117
_cell_length_b     11.46347
_cell_length_c     7.10488
_cell_angle_alpha  109.41419
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.62598
_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 0.25000 0.30855 0.24925 1.00000
  K2 K 0.75000 0.69145 0.75075 1.00000
  Pm1 Pm 0.25000 0.62085 0.17505 1.00000
  Pm2 Pm 0.75000 0.37915 0.82495 1.00000
  Tl1 Tl 0.25000 0.11811 0.55245 1.00000
  Tl2 Tl 0.75000 0.88189 0.44755 1.00000
  O1 O 0.75000 0.74834 0.14330 1.00000
  O2 O 0.25000 0.25166 0.85670 1.00000
  O3 O 0.25000 0.77637 0.51948 1.00000
  O4 O 0.75000 0.22363 0.48052 1.00000
  O5 O 0.75000 0.48525 0.16906 1.00000
  O6 O 0.25000 0.51475 0.83094 1.00000
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