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K4Tb3PmO8

Alexandria ALEX

Alex-ID: agm044568693 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4Tb3PmO8
Alex-ID
agm044568693
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.48
ų
Cell a
7.4879
Å
Cell b
7.4879
Å
Cell c
7.4879
Å
α angle
56.30
°
β angle
56.30
°
γ angle
56.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Tb3PmO8
K
4.00 · 25.0%
Tb
3.00 · 18.8%
Pm
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-3.0699
eV/atom
Corrected total energy
-111.8399
eV
Raw total energy
-106.2216
eV

Electronic Structure

Indirect band gap
3.8456
eV
Direct band gap
3.8456
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

KPmO2 KTbO2

Computed at

2025-03-06 20:27:20

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: agm044568693).

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 agm044568693
data_agm044568693
_cell_length_a     7.48790
_cell_length_b     7.48790
_cell_length_c     7.48790
_cell_angle_alpha  56.30307
_cell_angle_beta   56.30307
_cell_angle_gamma  56.30307
_cell_volume       271.47892
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  O1 O 0.73194 0.22343 0.73194 1.00000
  O2 O 0.73194 0.73194 0.22343 1.00000
  O3 O 0.77136 0.77136 0.77136 1.00000
  O4 O 0.22343 0.73194 0.73194 1.00000
  O5 O 0.77657 0.26806 0.26806 1.00000
  O6 O 0.22864 0.22864 0.22864 1.00000
  O7 O 0.26806 0.26806 0.77657 1.00000
  O8 O 0.26806 0.77657 0.26806 1.00000
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