Ti10Bi(Pb3O10)3

High-Entropy Materials HEA

MP-ID: mp-677372 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ti10Bi(Pb3O10)3

MP-ID

mp-677372

Elements

Sites

Density

7.6368

g/cm³

Volume

659.37

Å³

Cell a

8.7717

Cell b

8.7731

Cell c

9.4237

α Angle

100.74

β Angle

111.86

γ Angle

89.97

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
20.73	4.2842	98.2	(0,0,2)
22.66	3.9238	70.2	(2,1,-1)
22.67	3.9225	70.1	(1,-2,0)
30.90	2.8937	100.0	(2,1,1)
30.90	2.8934	100.0	(2,1,-3)
30.91	2.8931	99.9	(1,-2,-2)
30.91	2.8930	99.9	(1,-2,2)
32.26	2.7747	88.0	(1,3,-1)
32.28	2.7734	87.9	(3,-1,-1)
38.66	2.3290	36.5	(1,3,1)
38.66	2.3288	36.5	(1,3,-3)
38.67	2.3282	36.4	(3,-1,1)
38.68	2.3281	36.4	(3,-1,-3)
42.19	2.1421	46.2	(0,0,4)
46.28	1.9619	51.8	(4,2,-2)
46.29	1.9612	51.7	(2,-4,0)
48.41	1.8802	14.6	(2,1,3)
48.42	1.8801	14.6	(2,1,-5)
48.42	1.8800	14.6	(1,-2,-4)
48.42	1.8800	14.6	(1,-2,4)
51.21	1.7838	10.5	(4,2,0)
51.22	1.7837	10.5	(4,2,-4)
51.23	1.7833	10.5	(2,-4,-2)
51.23	1.7832	10.5	(2,-4,2)

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Energy Properties

Formation Energy/atom

-2.70191

eV/atom

Energy/atom

-7.99586

eV/atom

Energy above Hull

0.0224

eV/atom

Uncorrected Energy

-7.5837

eV/atom

Volume/atom

13.19

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0153

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4411

J/mol·K

Ω Parameter

0.0476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7837

smaller = more stable mixing

VEC

4.020

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-95.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7324

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaccadu aaacyyur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-677372

Reference Citation

The crystal structure and related material properties of Ti10Bi(Pb3O10)3 were obtained from the Materials Project database (MP-ID: mp-677372, 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…

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Raw CIF Data

# generated using pymatgen
data_Ti10Bi(Pb3O10)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77165200
_cell_length_b   8.77309031
_cell_length_c   9.42368749
_cell_angle_alpha   100.73817163
_cell_angle_beta   111.86187208
_cell_angle_gamma   89.96873027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10Bi(Pb3O10)3
_chemical_formula_sum   'Ti10 Bi1 Pb9 O30'
_cell_volume   659.36956418
_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
  Ti  Ti0  1  0.59548400  0.05163500  0.73114600  1.0
  Ti  Ti1  1  0.99244200  0.24620100  0.73098000  1.0
  Ti  Ti2  1  0.79258500  0.14641300  0.23248700  1.0
  Ti  Ti3  1  0.19344900  0.34754900  0.23207000  1.0
  Ti  Ti4  1  0.38927500  0.44082500  0.73082500  1.0
  Ti  Ti5  1  0.79769700  0.64303900  0.73091100  1.0
  Ti  Ti6  1  0.59212900  0.54714700  0.23209900  1.0
  Ti  Ti7  1  0.18702400  0.84927300  0.73098900  1.0
  Ti  Ti8  1  0.99397700  0.74621700  0.23227200  1.0
  Ti  Ti9  1  0.39232200  0.94493400  0.23218300  1.0
  Bi  Bi10  1  0.41230200  0.70619000  0.53080600  1.0
  Pb  Pb11  1  0.00236200  0.00255100  0.00576100  1.0
  Pb  Pb12  1  0.40135600  0.20072700  0.00572800  1.0
  Pb  Pb13  1  0.19784400  0.09680900  0.49682600  1.0
  Pb  Pb14  1  0.80260200  0.40110300  0.00570300  1.0
  Pb  Pb15  1  0.59960100  0.30173900  0.49663100  1.0
  Pb  Pb16  1  0.20182800  0.60017000  0.00460900  1.0
  Pb  Pb17  1  0.00105900  0.49831300  0.49656800  1.0
  Pb  Pb18  1  0.60270400  0.80098500  0.00508400  1.0
  Pb  Pb19  1  0.79611800  0.90038000  0.49698900  1.0
  O  O20  1  0.07995500  0.03905300  0.68867300  1.0
  O  O21  1  0.47568300  0.23779300  0.68918900  1.0
  O  O22  1  0.27633200  0.13812800  0.19114000  1.0
  O  O23  1  0.67553700  0.08684300  0.93862700  1.0
  O  O24  1  0.77681100  0.13335000  0.68855700  1.0
  O  O25  1  0.57636700  0.03772600  0.19117900  1.0
  O  O26  1  0.87107500  0.43640700  0.68869000  1.0
  O  O27  1  0.67578600  0.33813000  0.19070000  1.0
  O  O28  1  0.07572100  0.28764900  0.93922900  1.0
  O  O29  1  0.87605300  0.18819900  0.44024400  1.0
  O  O30  1  0.17387600  0.34205500  0.68844000  1.0
  O  O31  1  0.97609600  0.23882700  0.19062900  1.0
  O  O32  1  0.47549500  0.48855700  0.93820100  1.0
  O  O33  1  0.27801200  0.63991800  0.68082700  1.0
  O  O34  1  0.27645900  0.39166500  0.43964900  1.0
  O  O35  1  0.07515000  0.53768400  0.18816900  1.0
  O  O36  1  0.56864500  0.54205200  0.68072500  1.0
  O  O37  1  0.37546900  0.43727000  0.18815600  1.0
  O  O38  1  0.66659300  0.83246900  0.68092800  1.0
  O  O39  1  0.47572400  0.73773000  0.18873700  1.0
  O  O40  1  0.87404700  0.68750300  0.93791200  1.0
  O  O41  1  0.67230400  0.58834500  0.43983700  1.0
  O  O42  1  0.97571300  0.73779600  0.68926800  1.0
  O  O43  1  0.77674100  0.63830800  0.19156700  1.0
  O  O44  1  0.07982700  0.78741600  0.43994700  1.0
  O  O45  1  0.87690300  0.93831500  0.19117800  1.0
  O  O46  1  0.27611300  0.88785400  0.93799100  1.0
  O  O47  1  0.37602200  0.93029100  0.68080700  1.0
  O  O48  1  0.17519700  0.83783900  0.18820500  1.0
  O  O49  1  0.47533400  0.98422900  0.43993300  1.0

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