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Sn4Bi2Se7

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-675477 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Bi2Se7
MP-ID
mp-675477
Elements
3
Sites
13
Density
6.2634
g/cm³
Volume
383.23
ų
Cell a
7.4297
Å
Cell b
7.4297
Å
Cell c
9.5029
Å
α Angle
81.60
°
β Angle
81.60
°
γ Angle
47.74
°
Space Group
C2/m
Point Group
2/m
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
13.20 6.7069 27.5 (1,1,0)
14.96 5.9220 6.7 (1,1,1)
16.15 5.4869 11.1 (1,0,0)
17.44 5.0849 7.5 (1,1,-1)
18.19 4.8772 34.1 (1,0,1)
18.92 4.6904 2.8 (0,0,2)
24.14 3.6863 4.4 (1,0,2)
24.84 3.5841 1.8 (1,1,-2)
25.42 3.5045 15.5 (2,1,1)
25.78 3.4554 13.8 (1,0,-2)
26.76 3.3310 1.1 (2,2,1)
27.74 3.2164 2.5 (2,1,-1)
28.55 3.1269 7.6 (0,0,3)
29.53 3.0253 98.0 (1,1,3)
29.69 3.0090 98.9 (2,2,-1)
29.72 3.0065 100.0 (1,-1,0)
30.18 2.9610 3.8 (2,2,2)
32.64 2.7434 6.7 (2,0,0)
33.33 2.6883 7.5 (2,1,-2)
33.43 2.6808 2.0 (2,0,1)
34.66 2.5880 2.9 (2,0,-1)
35.47 2.5311 1.2 (1,-1,2)
35.58 2.5231 3.0 (2,1,3)
36.00 2.4944 1.4 (2,2,3)
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Energy Properties

Formation Energy/atom
-0.41104
eV/atom
Energy/atom
-24.73183
eV/atom
Energy above Hull
0.0350
eV/atom
Uncorrected Energy
-4.0943
eV/atom
Volume/atom
29.48
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
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
31.593
GPa
GVRH
18.669
GPa
Young's Modulus E
46.790
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.692
Vickers Hardness Est.
2.989
GPa
Ductility
Ductile
Anisotropy
3.314
Lame λ
19.147
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9840
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1807
J/mol·K
Ω Parameter
21.8267
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.778%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2848
smaller = more stable mixing
VEC
4.154
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.189
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8956
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
Se-rich Multi-Component
Matrix Element
Se · 0.538

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3140
Homogeneous Poisson ν
0.2530
Debye Temperature
216.9
K
Sound Velocity
1,917.4
m/s
Homogeneity
0.2530

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675477
Reference Citation

The crystal structure and related material properties of Sn4Bi2Se7 were obtained from the Materials Project database (MP-ID: mp-675477, 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_Sn4Bi2Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42966350
_cell_length_b   7.42966350
_cell_length_c   9.50292532
_cell_angle_alpha   81.59583995
_cell_angle_beta   81.59583995
_cell_angle_gamma   47.73906141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn4Bi2Se7
_chemical_formula_sum   'Sn4 Bi2 Se7'
_cell_volume   383.23142963
_cell_formula_units_Z   1
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
  Sn  Sn0  1  0.42599400  0.42599400  0.23358200  1.0
  Sn  Sn1  1  0.14166600  0.14166600  0.06092000  1.0
  Sn  Sn2  1  0.85833400  0.85833400  0.93908000  1.0
  Sn  Sn3  1  0.57400600  0.57400600  0.76641800  1.0
  Bi  Bi4  1  0.71213800  0.71213800  0.35517300  1.0
  Bi  Bi5  1  0.28786200  0.28786200  0.64482700  1.0
  Se  Se6  1  0.21938900  0.21938900  0.36573400  1.0
  Se  Se7  1  0.91923900  0.91923900  0.21095800  1.0
  Se  Se8  1  0.64750400  0.64750400  0.07096300  1.0
  Se  Se9  1  0.35249600  0.35249600  0.92903700  1.0
  Se  Se10  1  0.08076100  0.08076100  0.78904200  1.0
  Se  Se11  1  0.78061100  0.78061100  0.63426600  1.0
  Se  Se12  1  0.50000000  0.50000000  0.50000000  1.0
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