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KSe3

Traditional Materials TRA

MP-ID: mp-1080121 · Space group: C2 (#5)

Basic Information

Formula
KSe3
MP-ID
mp-1080121
Elements
2
Sites
8
Density
3.6780
g/cm³
Volume
249.20
ų
Cell a
6.4661
Å
Cell b
6.4661
Å
Cell c
8.3544
Å
α Angle
70.61
°
β Angle
70.61
°
γ Angle
50.06
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.38 7.7736 8.8 (0,0,1)
16.08 5.5126 49.9 (1,1,1)
18.14 4.8903 20.5 (1,0,0)
19.80 4.4848 27.8 (1,0,1)
22.72 3.9144 21.9 (1,1,2)
22.88 3.8868 20.5 (0,0,2)
23.02 3.8631 13.4 (1,0,-1)
23.11 3.8494 16.6 (1,1,-1)
26.85 3.3201 11.6 (1,0,2)
28.18 3.1666 100.0 (2,1,1)
29.51 3.0274 1.8 (2,1,0)
31.43 2.8463 12.6 (2,1,2)
31.67 2.8251 12.4 (1,0,-2)
32.37 2.7659 2.5 (1,1,3)
32.73 2.7358 65.4 (1,-1,0)
32.84 2.7275 15.6 (1,1,-2)
32.86 2.7258 48.6 (2,2,0)
34.62 2.5912 36.4 (0,0,3)
34.76 2.5806 1.9 (1,-1,1)
34.93 2.5684 1.8 (2,1,-1)
36.48 2.4632 18.6 (1,0,3)
36.67 2.4506 8.7 (2,0,1)
36.76 2.4452 1.5 (2,0,0)
38.16 2.3584 23.8 (2,2,3)
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Energy Properties

Formation Energy/atom
-0.78713
eV/atom
Energy/atom
-3.69191
eV/atom
Energy above Hull
0.0086
eV/atom
Uncorrected Energy
-3.3379
eV/atom
Volume/atom
31.15
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.636
Family
Binary Alloy
Matrix Element
Se · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1080121
Reference Citation

The crystal structure and related material properties of KSe3 were obtained from the Materials Project database (MP-ID: mp-1080121, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46610241
_cell_length_b   6.46610241
_cell_length_c   8.35440910
_cell_angle_alpha   70.61404621
_cell_angle_beta   70.61404621
_cell_angle_gamma   50.06009741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSe3
_chemical_formula_sum   'K2 Se6'
_cell_volume   249.19847285
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.96709500  0.82775700  0.75208200  1.0
  K  K1  1  0.17224300  0.03290500  0.24791800  1.0
  Se  Se2  1  0.70169100  0.57072000  0.47861500  1.0
  Se  Se3  1  0.42928000  0.29830900  0.52138500  1.0
  Se  Se4  1  0.86247900  0.81372200  0.19115200  1.0
  Se  Se5  1  0.18627800  0.13752100  0.80884800  1.0
  Se  Se6  1  0.70925400  0.49032000  0.79647900  1.0
  Se  Se7  1  0.50968000  0.29074600  0.20352100  1.0
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