Sb4Pb4S11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-621960 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Sb4Pb4S11

MP-ID

mp-621960

Elements

Sites

Density

5.6450

g/cm³

Volume

981.65

Å³

Cell a

3.9503

Cell b

15.6586

Cell c

15.8699

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.93	11.1463	9.2	(0,1,1)
11.30	7.8293	4.6	(0,2,0)
12.51	7.0780	3.5	(0,1,2)
12.61	7.0213	31.6	(0,2,1)
17.70	5.0117	1.2	(0,1,3)
20.26	4.3832	11.2	(0,2,3)
20.37	4.3607	51.4	(0,3,2)
22.41	3.9675	8.1	(0,0,4)
22.51	3.9503	10.7	(1,0,0)
23.13	3.8460	63.3	(0,1,4)
23.90	3.7234	38.4	(1,1,1)
23.95	3.7154	1.8	(0,3,3)
25.16	3.5390	5.7	(0,2,4)
25.25	3.5268	26.3	(1,2,0)
25.37	3.5107	100.0	(0,4,2)
25.83	3.4494	2.7	(1,1,2)
25.88	3.4428	3.9	(1,2,1)
27.68	3.2228	57.8	(1,2,2)
28.36	3.1467	9.0	(0,4,3)
28.70	3.1107	6.3	(0,1,5)
28.78	3.1024	4.6	(1,1,3)
28.90	3.0896	12.0	(1,3,1)
29.06	3.0725	4.2	(0,5,1)
30.39	2.9415	6.2	(0,2,5)

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Energy Properties

Formation Energy/atom

-0.56434

eV/atom

Energy/atom

-4.61054

eV/atom

Energy above Hull

0.0748

eV/atom

Uncorrected Energy

-4.3193

eV/atom

Volume/atom

25.83

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.2355

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.579

Element Family

Metalloid-Nonmetal

Solute Fraction

0.421

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0852

J/mol·K

Ω Parameter

0.1090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2129

smaller = more stable mixing

VEC

5.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8852

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

S-rich Multi-Component

Matrix Element

S · 0.579

Related Tasks

Related computation task IDs (2)

aaabomlr aaacyplz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-621960

Reference Citation

The crystal structure and related material properties of Sb4Pb4S11 were obtained from the Materials Project database (MP-ID: mp-621960, 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

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Raw CIF Data

# generated using pymatgen
data_Sb4Pb4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95029700
_cell_length_b   15.65856400
_cell_length_c   15.86992200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb4Pb4S11
_chemical_formula_sum   'Sb8 Pb8 S22'
_cell_volume   981.64955234
_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
  Sb  Sb0  1  0.50000000  0.86732800  0.48649100  1.0
  Sb  Sb1  1  0.50000000  0.00380500  0.27303800  1.0
  Sb  Sb2  1  0.50000000  0.99619500  0.72696200  1.0
  Sb  Sb3  1  0.50000000  0.63267200  0.98649100  1.0
  Sb  Sb4  1  0.50000000  0.49619500  0.77303800  1.0
  Sb  Sb5  1  0.50000000  0.50380500  0.22696200  1.0
  Sb  Sb6  1  0.50000000  0.13267200  0.51350900  1.0
  Sb  Sb7  1  0.50000000  0.36732800  0.01350900  1.0
  Pb  Pb8  1  0.00000000  0.26218600  0.81648000  1.0
  Pb  Pb9  1  0.00000000  0.73781400  0.18352000  1.0
  Pb  Pb10  1  0.00000000  0.23781400  0.31648000  1.0
  Pb  Pb11  1  0.00000000  0.88524200  0.93524000  1.0
  Pb  Pb12  1  0.00000000  0.61475800  0.43524000  1.0
  Pb  Pb13  1  0.00000000  0.38524200  0.56476000  1.0
  Pb  Pb14  1  0.00000000  0.11475800  0.06476000  1.0
  Pb  Pb15  1  0.00000000  0.76218600  0.68352000  1.0
  S  S16  1  0.00000000  0.45460800  0.32376900  1.0
  S  S17  1  0.00000000  0.42590600  0.89560500  1.0
  S  S18  1  0.00000000  0.07409400  0.39560500  1.0
  S  S19  1  0.50000000  0.35322400  0.70752600  1.0
  S  S20  1  0.50000000  0.14677600  0.20752600  1.0
  S  S21  1  0.00000000  0.57409400  0.10439500  1.0
  S  S22  1  0.50000000  0.85322400  0.79247400  1.0
  S  S23  1  0.50000000  0.27466100  0.44813700  1.0
  S  S24  1  0.00000000  0.33037400  0.11499200  1.0
  S  S25  1  0.00000000  0.66962600  0.88500800  1.0
  S  S26  1  0.50000000  0.77466100  0.05186300  1.0
  S  S27  1  0.00000000  0.54539200  0.67623100  1.0
  S  S28  1  0.50000000  0.50000000  0.50000000  1.0
  S  S29  1  0.50000000  0.72533900  0.55186300  1.0
  S  S30  1  0.50000000  0.22533900  0.94813700  1.0
  S  S31  1  0.50000000  0.64677600  0.29247400  1.0
  S  S32  1  0.00000000  0.83037400  0.38500800  1.0
  S  S33  1  0.00000000  0.04539200  0.82376900  1.0
  S  S34  1  0.00000000  0.16962600  0.61499200  1.0
  S  S35  1  0.50000000  0.00000000  0.00000000  1.0
  S  S36  1  0.00000000  0.95460800  0.17623100  1.0
  S  S37  1  0.00000000  0.92590600  0.60439500  1.0

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