In3Bi7(Pb2S9)2

High-Entropy Materials HEA

MP-ID: mp-651005 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

In3Bi7(Pb2S9)2

MP-ID

mp-651005

Elements

Sites

Density

6.6147

g/cm³

Volume

1,613.32

Å³

Cell a

4.0349

Cell b

19.0342

Cell c

21.1507

α Angle

83.31

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
4.67	18.9044	13.9	(0,1,0)
5.91	14.9450	14.4	(0,1,1)
9.80	9.0223	1.2	(0,2,1)
14.05	6.3015	1.6	(0,3,0)
16.88	5.2516	4.1	(0,0,4)
17.80	4.9817	2.3	(0,3,3)
19.68	4.5112	3.4	(0,4,2)
20.28	4.3791	1.7	(0,2,-4)
21.15	4.2013	18.2	(0,0,5)
22.20	4.0036	5.0	(0,1,-5)
22.53	3.9460	9.7	(1,1,0)
23.03	3.8612	6.9	(1,1,-1)
23.28	3.8212	1.9	(0,3,-4)
23.42	3.7991	1.0	(0,5,1)
23.53	3.7809	2.9	(0,5,0)
23.82	3.7363	1.9	(0,4,4)
23.91	3.7213	69.3	(0,4,-3)
24.16	3.6833	30.1	(1,2,1)
24.29	3.6647	5.2	(1,1,-2)
24.55	3.6260	2.8	(1,2,-1)
25.08	3.5504	17.0	(1,2,2)
25.33	3.5167	74.0	(0,1,6)
25.43	3.5019	100.0	(0,5,3)
25.44	3.5011	2.2	(0,0,6)

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Energy Properties

Formation Energy/atom

-0.68186

eV/atom

Energy/atom

-4.58284

eV/atom

Energy above Hull

0.0324

eV/atom

Uncorrected Energy

-4.2999

eV/atom

Volume/atom

25.21

Å³

c/a Ratio

5.2420

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.563

Element Family

Metalloid-Nonmetal

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1380

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4609

J/mol·K

Ω Parameter

0.0895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2900

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8209

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbbmi aaacxsnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-651005

Reference Citation

The crystal structure and related material properties of In3Bi7(Pb2S9)2 were obtained from the Materials Project database (MP-ID: mp-651005, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_In3Bi7(Pb2S9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03488900
_cell_length_b   19.03414800
_cell_length_c   21.15074324
_cell_angle_alpha   83.30540272
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Bi7(Pb2S9)2
_chemical_formula_sum   'In6 Bi14 Pb8 S36'
_cell_volume   1613.31567058
_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
  In  In0  1  0.25000000  0.37282100  0.72009500  1.0
  In  In1  1  0.25000000  0.55208100  0.43374500  1.0
  In  In2  1  0.75000000  0.28175200  0.86299300  1.0
  In  In3  1  0.75000000  0.44791900  0.56625500  1.0
  In  In4  1  0.75000000  0.62717900  0.27990500  1.0
  In  In5  1  0.25000000  0.71824800  0.13700700  1.0
  Bi  Bi6  1  0.75000000  0.04313800  0.57881700  1.0
  Bi  Bi7  1  0.25000000  0.06790500  0.23632100  1.0
  Bi  Bi8  1  0.25000000  0.04304200  0.91408000  1.0
  Bi  Bi9  1  0.25000000  0.23258200  0.53772000  1.0
  Bi  Bi10  1  0.25000000  0.95686200  0.42118300  1.0
  Bi  Bi11  1  0.25000000  0.40166300  0.00353200  1.0
  Bi  Bi12  1  0.75000000  0.15433300  0.38907300  1.0
  Bi  Bi13  1  0.75000000  0.93209500  0.76367900  1.0
  Bi  Bi14  1  0.75000000  0.26511400  0.20542500  1.0
  Bi  Bi15  1  0.25000000  0.84566700  0.61092700  1.0
  Bi  Bi16  1  0.75000000  0.76741800  0.46228000  1.0
  Bi  Bi17  1  0.25000000  0.73488600  0.79457500  1.0
  Bi  Bi18  1  0.75000000  0.95695800  0.08592000  1.0
  Bi  Bi19  1  0.75000000  0.59833700  0.99646800  1.0
  Pb  Pb20  1  0.25000000  0.37455900  0.35791700  1.0
  Pb  Pb21  1  0.75000000  0.84525200  0.25590300  1.0
  Pb  Pb22  1  0.75000000  0.80841900  0.96295100  1.0
  Pb  Pb23  1  0.25000000  0.48488700  0.18115200  1.0
  Pb  Pb24  1  0.75000000  0.62544100  0.64208300  1.0
  Pb  Pb25  1  0.25000000  0.19158100  0.03704900  1.0
  Pb  Pb26  1  0.25000000  0.15474800  0.74409700  1.0
  Pb  Pb27  1  0.75000000  0.51511300  0.81884800  1.0
  S  S28  1  0.75000000  0.64363600  0.40644900  1.0
  S  S29  1  0.75000000  0.00940200  0.33359500  1.0
  S  S30  1  0.75000000  0.90464600  0.51767300  1.0
  S  S31  1  0.25000000  0.82842600  0.38071700  1.0
  S  S32  1  0.75000000  0.27660900  0.74171000  1.0
  S  S33  1  0.25000000  0.87899800  0.84518700  1.0
  S  S34  1  0.25000000  0.72339100  0.25829000  1.0
  S  S35  1  0.75000000  0.12100200  0.15481300  1.0
  S  S36  1  0.25000000  0.53630100  0.30693100  1.0
  S  S37  1  0.25000000  0.19019000  0.87422600  1.0
  S  S38  1  0.25000000  0.70764600  0.01674600  1.0
  S  S39  1  0.75000000  0.61413600  0.15720400  1.0
  S  S40  1  0.75000000  0.78929300  0.69628400  1.0
  S  S41  1  0.25000000  0.94300600  0.19067300  1.0
  S  S42  1  0.25000000  0.72562700  0.55562000  1.0
  S  S43  1  0.75000000  0.29235400  0.98325400  1.0
  S  S44  1  0.25000000  0.21070700  0.30371600  1.0
  S  S45  1  0.75000000  0.46369900  0.69306900  1.0
  S  S46  1  0.75000000  0.17157400  0.61928300  1.0
  S  S47  1  0.25000000  0.53694900  0.93251600  1.0
  S  S48  1  0.75000000  0.80981000  0.12577400  1.0
  S  S49  1  0.25000000  0.54402700  0.55719400  1.0
  S  S50  1  0.75000000  0.46305100  0.06748400  1.0
  S  S51  1  0.75000000  0.39160400  0.25447700  1.0
  S  S52  1  0.75000000  0.45597300  0.44280600  1.0
  S  S53  1  0.75000000  0.69504400  0.87758700  1.0
  S  S54  1  0.75000000  0.05699400  0.80932700  1.0
  S  S55  1  0.25000000  0.30495600  0.12241300  1.0
  S  S56  1  0.25000000  0.60839600  0.74552300  1.0
  S  S57  1  0.25000000  0.35636400  0.59355100  1.0
  S  S58  1  0.25000000  0.38586400  0.84279600  1.0
  S  S59  1  0.75000000  0.07935200  0.99225100  1.0
  S  S60  1  0.25000000  0.99059800  0.66640500  1.0
  S  S61  1  0.75000000  0.27437300  0.44438000  1.0
  S  S62  1  0.25000000  0.09535400  0.48232700  1.0
  S  S63  1  0.25000000  0.92064800  0.00774900  1.0

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