Ag33(PbO3)14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674968 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ag33(PbO3)14

MP-ID

mp-674968

Elements

Sites

Density

8.2354

g/cm³

Volume

1,438.15

Å³

Cell a

8.8800

Cell b

8.8815

Cell c

19.2478

α Angle

85.94

β Angle

85.74

γ Angle

72.03

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.23	9.5850	3.7	(0,0,2)
10.48	8.4375	3.3	(0,1,0)
11.23	7.8822	2.4	(1,0,1)
11.69	7.5671	2.9	(1,0,-1)
12.81	6.9089	2.8	(1,1,1)
13.59	6.5139	30.9	(1,1,-1)
13.63	6.4983	1.7	(0,1,2)
14.33	6.1802	2.2	(0,1,-2)
16.94	5.2345	8.1	(1,0,3)
16.98	5.2227	15.5	(0,1,3)
16.98	5.2219	15.6	(1,-1,0)
17.59	5.0421	1.3	(1,-1,1)
17.76	4.9937	1.4	(1,1,3)
17.87	4.9628	1.5	(1,0,-3)
19.44	4.5665	1.8	(1,1,-3)
20.47	4.3378	1.5	(2,1,0)
20.62	4.3074	1.5	(1,2,1)
21.06	4.2188	1.4	(0,2,0)
21.36	4.1607	1.4	(1,2,-1)
21.78	4.0810	18.8	(2,1,2)
21.79	4.0796	18.9	(0,1,-4)
21.79	4.0782	11.3	(1,2,2)
21.80	4.0771	11.2	(0,2,-1)
21.83	4.0715	10.5	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.81095

eV/atom

Energy/atom

-4.78408

eV/atom

Energy above Hull

0.0029

eV/atom

Uncorrected Energy

-4.4599

eV/atom

Volume/atom

16.16

Å³

c/a Ratio

2.1676

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4221

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.472

Element Family

Metalloid-Nonmetal

Solute Fraction

0.528

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0132

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4238

J/mol·K

Ω Parameter

10.4394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7069

smaller = more stable mixing

VEC

6.596

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.467

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9223

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.506

Family

O-rich Multi-Component

Matrix Element

O · 0.472

Related Tasks

Related computation task IDs (1)

aaacyacm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674968

Reference Citation

The crystal structure and related material properties of Ag33(PbO3)14 were obtained from the Materials Project database (MP-ID: mp-674968, 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_Ag33(PbO3)14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87997900
_cell_length_b   8.88152481
_cell_length_c   19.24777758
_cell_angle_alpha   85.93515344
_cell_angle_beta   85.73684141
_cell_angle_gamma   72.03119345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag33(PbO3)14
_chemical_formula_sum   'Ag33 Pb14 O42'
_cell_volume   1438.15015898
_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
  Ag  Ag0  1  0.92872500  0.43046300  0.85796500  1.0
  Ag  Ag1  1  0.21292900  0.21541300  0.92993500  1.0
  Ag  Ag2  1  0.04216200  0.04172900  0.81945500  1.0
  Ag  Ag3  1  0.42844300  0.92898500  0.85718000  1.0
  Ag  Ag4  1  0.35813100  0.85694500  0.71371700  1.0
  Ag  Ag5  1  0.64173000  0.64275900  0.78599000  1.0
  Ag  Ag6  1  0.47092100  0.47110000  0.67793600  1.0
  Ag  Ag7  1  0.85758600  0.35818900  0.71371200  1.0
  Ag  Ag8  1  0.78409400  0.28891600  0.57124700  1.0
  Ag  Ag9  1  0.82015600  0.81261000  0.89640500  1.0
  Ag  Ag10  1  0.07169300  0.07155300  0.64268300  1.0
  Ag  Ag11  1  0.89921700  0.89929000  0.53323300  1.0
  Ag  Ag12  1  0.28901500  0.78399200  0.57118900  1.0
  Ag  Ag13  1  0.21590600  0.71108400  0.42875300  1.0
  Ag  Ag14  1  0.24347700  0.24318100  0.75258300  1.0
  Ag  Ag15  1  0.32844300  0.32868200  0.39321200  1.0
  Ag  Ag16  1  0.71098500  0.21600800  0.42881100  1.0
  Ag  Ag17  1  0.64186900  0.14305500  0.28628300  1.0
  Ag  Ag18  1  0.67155700  0.67131800  0.60678800  1.0
  Ag  Ag19  1  0.92830700  0.92844700  0.35731700  1.0
  Ag  Ag20  1  0.75652300  0.75681900  0.24741700  1.0
  Ag  Ag21  1  0.14241400  0.64181100  0.28628800  1.0
  Ag  Ag22  1  0.07127500  0.56953700  0.14203500  1.0
  Ag  Ag23  1  0.10078300  0.10071000  0.46676700  1.0
  Ag  Ag24  1  0.35827000  0.35724100  0.21401000  1.0
  Ag  Ag25  1  0.17984400  0.18739000  0.10359500  1.0
  Ag  Ag26  1  0.57155700  0.07101500  0.14282000  1.0
  Ag  Ag27  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag28  1  0.52907900  0.52890000  0.32206400  1.0
  Ag  Ag29  1  0.78707100  0.78458700  0.07006500  1.0
  Ag  Ag30  1  0.61241600  0.61408200  0.96215500  1.0
  Ag  Ag31  1  0.95783800  0.95827100  0.18054500  1.0
  Ag  Ag32  1  0.38758400  0.38591800  0.03784500  1.0
  Pb  Pb33  1  0.25645300  0.59642700  0.85931400  1.0
  Pb  Pb34  1  0.59554400  0.26302400  0.85804200  1.0
  Pb  Pb35  1  0.68958300  0.02433800  0.71362000  1.0
  Pb  Pb36  1  0.02482900  0.68947500  0.71387200  1.0
  Pb  Pb37  1  0.12468600  0.45142800  0.56978200  1.0
  Pb  Pb38  1  0.45146200  0.12494200  0.56976800  1.0
  Pb  Pb39  1  0.54853800  0.87505800  0.43023200  1.0
  Pb  Pb40  1  0.87531400  0.54857200  0.43021800  1.0
  Pb  Pb41  1  0.97517100  0.31052500  0.28612800  1.0
  Pb  Pb42  1  0.31041700  0.97566200  0.28638000  1.0
  Pb  Pb43  1  0.40445600  0.73697600  0.14195800  1.0
  Pb  Pb44  1  0.74354700  0.40357300  0.14068600  1.0
  Pb  Pb45  1  0.83671800  0.17050000  0.00096600  1.0
  Pb  Pb46  1  0.16328200  0.82950000  0.99903400  1.0
  O  O47  1  0.36841400  0.74332200  0.91887800  1.0
  O  O48  1  0.11367700  0.49028000  0.79550100  1.0
  O  O49  1  0.36236500  0.36457000  0.92074900  1.0
  O  O50  1  0.48917600  0.49438400  0.79617400  1.0
  O  O51  1  0.74405900  0.36889800  0.91934900  1.0
  O  O52  1  0.49029100  0.11453600  0.79563000  1.0
  O  O53  1  0.79520400  0.17234900  0.77563800  1.0
  O  O54  1  0.54162600  0.92202700  0.65082000  1.0
  O  O55  1  0.79202000  0.79320400  0.77701400  1.0
  O  O56  1  0.92177100  0.92099100  0.65141600  1.0
  O  O57  1  0.17241500  0.79448800  0.77579200  1.0
  O  O58  1  0.92164300  0.54212000  0.65107500  1.0
  O  O59  1  0.22684700  0.59980700  0.63277500  1.0
  O  O60  1  0.97077300  0.34796900  0.50989700  1.0
  O  O61  1  0.22107900  0.22187900  0.63501300  1.0
  O  O62  1  0.34763500  0.34705500  0.50823400  1.0
  O  O63  1  0.59978500  0.22672300  0.63297300  1.0
  O  O64  1  0.34763200  0.97087500  0.51006100  1.0
  O  O65  1  0.65236800  0.02912500  0.48993900  1.0
  O  O66  1  0.40021500  0.77327700  0.36702700  1.0
  O  O67  1  0.65236500  0.65294500  0.49176600  1.0
  O  O68  1  0.77892100  0.77812100  0.36498700  1.0
  O  O69  1  0.02922700  0.65203100  0.49010300  1.0
  O  O70  1  0.77315300  0.40019300  0.36722500  1.0
  O  O71  1  0.07835700  0.45788000  0.34892500  1.0
  O  O72  1  0.82758500  0.20551200  0.22420800  1.0
  O  O73  1  0.07822900  0.07900900  0.34858400  1.0
  O  O74  1  0.20798000  0.20679600  0.22298600  1.0
  O  O75  1  0.45837400  0.07797300  0.34918000  1.0
  O  O76  1  0.20479600  0.82765100  0.22436200  1.0
  O  O77  1  0.50970900  0.88546400  0.20437000  1.0
  O  O78  1  0.25594100  0.63110200  0.08065100  1.0
  O  O79  1  0.51082400  0.50561600  0.20382600  1.0
  O  O80  1  0.63763500  0.63543000  0.07925100  1.0
  O  O81  1  0.88632300  0.50972000  0.20449900  1.0
  O  O82  1  0.63158600  0.25667800  0.08112200  1.0
  O  O83  1  0.93892300  0.31049400  0.06283900  1.0
  O  O84  1  0.68791300  0.06386400  0.93929400  1.0
  O  O85  1  0.93505600  0.93594300  0.06244100  1.0
  O  O86  1  0.06494400  0.06405700  0.93755900  1.0
  O  O87  1  0.31208700  0.93613600  0.06070600  1.0
  O  O88  1  0.06107700  0.68950600  0.93716100  1.0

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