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K2PmSmTe4

Alexandria ALEX

Alex-ID: agm004835397 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
K2PmSmTe4
Alex-ID
agm004835397
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
300.09
ų
Cell a
4.5824
Å
Cell b
7.9341
Å
Cell c
8.6669
Å
α angle
107.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PmSmTe4
K
2.00 · 25.0%
Pm
1.00 · 12.5%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.4129
eV/atom
Corrected total energy
-35.5486
eV
Raw total energy
-35.5486
eV

Electronic Structure

Indirect band gap
1.2515
eV
Direct band gap
1.2515
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

K3Pm2SmTe6 K3Pm(SmTe3)2

Computed at

2022-07-15 07:07:11.380593

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: agm004835397).

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 agm004835397
data_agm004835397
_cell_length_a     4.58244
_cell_length_b     7.93414
_cell_length_c     8.66687
_cell_angle_alpha  107.75792
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.09373
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23655 0.21277 1.00000
  Te2 Te 0.50000 0.76345 0.78723 1.00000
  Te3 Te 0.00000 0.26135 0.78686 1.00000
  Te4 Te 0.00000 0.73865 0.21314 1.00000
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