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KMnSbTe3

Alexandria ALEX

Alex-ID: agm005036618 · Space group: P2_1/m (#11)

Basic Information

Formula
KMnSbTe3
Alex-ID
agm005036618
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
440.55
ų
Cell a
4.4868
Å
Cell b
9.8752
Å
Cell c
10.3551
Å
α angle
106.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnSbTe3
K
2.00 · 16.7%
Mn
2.00 · 16.7%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3954
eV/atom
Corrected total energy
-52.3832
eV
Raw total energy
-52.3832
eV

Electronic Structure

Indirect band gap
0.3609
eV
Direct band gap
0.5201
eV
DOS at Fermi level
0.1244
Total magnetisation
10.0117
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

K2MnTe2 KSbTe2 MnTe2 Sb16Te3

Computed at

2022-07-05 21:52:34.438841

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: agm005036618).

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 agm005036618
data_agm005036618
_cell_length_a     4.48682
_cell_length_b     9.87521
_cell_length_c     10.35513
_cell_angle_alpha  106.22173
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.55131
_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 0.19227 0.23728 1.00000
  K2 K 0.75000 0.80773 0.76272 1.00000
  Mn1 Mn 0.25000 0.08290 0.60435 1.00000
  Mn2 Mn 0.75000 0.91710 0.39565 1.00000
  Sb1 Sb 0.25000 0.66364 0.13171 1.00000
  Sb2 Sb 0.75000 0.33636 0.86829 1.00000
  Te1 Te 0.75000 0.87954 0.12657 1.00000
  Te2 Te 0.25000 0.12046 0.87343 1.00000
  Te3 Te 0.25000 0.79362 0.47475 1.00000
  Te4 Te 0.75000 0.20638 0.52525 1.00000
  Te5 Te 0.75000 0.45243 0.15921 1.00000
  Te6 Te 0.25000 0.54757 0.84079 1.00000
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