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KSmTe3Pb

Alexandria ALEX

Alex-ID: agm005036747 · Space group: P2_1/m (#11)

Basic Information

Formula
KSmTe3Pb
Alex-ID
agm005036747
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
475.99
ų
Cell a
4.5350
Å
Cell b
9.7707
Å
Cell c
10.9890
Å
α angle
102.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSmTe3Pb
K
2.00 · 16.7%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.9938
eV/atom
Corrected total energy
-49.8442
eV
Raw total energy
-49.8442
eV

Electronic Structure

Indirect band gap
0.6816
eV
Direct band gap
0.6816
eV
DOS at Fermi level
-0.0404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_374_spg11

Decomposition

KSmTe2 TePb

Computed at

2022-07-05 22:17:19.590118

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: agm005036747).

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 agm005036747
data_agm005036747
_cell_length_a     4.53502
_cell_length_b     9.77066
_cell_length_c     10.98905
_cell_angle_alpha  102.16621
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.99009
_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 0.17196 0.19832 1.00000
  K2 K 0.75000 0.82804 0.80168 1.00000
  Sm1 Sm 0.25000 0.63881 0.15431 1.00000
  Sm2 Sm 0.75000 0.36119 0.84569 1.00000
  Te1 Te 0.75000 0.87509 0.17218 1.00000
  Te2 Te 0.25000 0.12491 0.82782 1.00000
  Te3 Te 0.25000 0.65535 0.44643 1.00000
  Te4 Te 0.75000 0.34465 0.55357 1.00000
  Te5 Te 0.75000 0.41650 0.13715 1.00000
  Te6 Te 0.25000 0.58350 0.86285 1.00000
  Pb1 Pb 0.25000 0.13840 0.55615 1.00000
  Pb2 Pb 0.75000 0.86160 0.44385 1.00000
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