Ti10Zn2(BiPb)3

High-Entropy Materials HEA

MP-ID: mp-3296074 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ti10Zn2(BiPb)3

MP-ID

mp-3296074

Elements

Sites

Density

9.0834

g/cm³

Volume

339.67

Å³

Cell a

8.3505

Cell b

8.3482

Cell c

5.6268

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.24	7.2311	3.0	(1,0,-1,0)
12.24	7.2291	1.5	(0,1,-1,0)
21.28	4.1752	8.8	(2,-1,-1,0)
21.29	4.1741	17.7	(1,1,-2,0)
24.62	3.6155	22.8	(2,0,-2,0)
24.63	3.6146	11.4	(0,2,-2,0)
26.58	3.3530	50.1	(2,-1,-1,1)
26.59	3.3524	100.0	(1,1,-2,1)
31.81	2.8134	40.9	(0,0,0,2)
34.20	2.6219	2.9	(1,0,-1,2)
34.20	2.6218	1.5	(0,1,-1,2)
36.55	2.4586	32.7	(3,-1,-2,1)
36.55	2.4582	16.4	(2,-3,1,1)
36.55	2.4582	16.4	(2,1,-3,1)
36.56	2.4580	32.7	(1,2,-3,1)
37.31	2.4104	35.8	(3,-3,0,0)
37.31	2.4104	35.8	(3,0,-3,0)
37.32	2.4097	35.7	(0,3,-3,0)
38.59	2.3331	35.4	(2,-1,-1,2)
38.59	2.3329	70.9	(1,1,-2,2)
40.63	2.2204	8.2	(2,0,-2,2)
40.64	2.2201	4.1	(0,2,-2,2)
45.21	2.0057	2.3	(4,-1,-3,0)
45.22	2.0054	1.2	(3,-4,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.21331

eV/atom

Energy/atom

-27.52226

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5223

eV/atom

Volume/atom

18.87

Å³

c/a Ratio

0.6738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

1.9946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3060

smaller = more stable mixing

VEC

5.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.553

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296074

Reference Citation

The crystal structure and related material properties of Ti10Zn2(BiPb)3 were obtained from the Materials Project database (MP-ID: mp-3296074, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti10Zn2(BiPb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35048133
_cell_length_b   8.34821763
_cell_length_c   5.62674804
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00897805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10Zn2(BiPb)3
_chemical_formula_sum   'Ti10 Zn2 Bi3 Pb3'
_cell_volume   339.66756216
_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  0.33333127  0.66663771  0.00076761  1.0
  Ti  Ti1  1  0.66669456  0.33336229  0.49923239  1.0
  Ti  Ti2  1  0.66669456  0.33336229  0.00076761  1.0
  Ti  Ti3  1  0.33333127  0.66663771  0.49923239  1.0
  Ti  Ti4  1  0.26557933  1.00000000  0.25000000  1.0
  Ti  Ti5  1  0.26553841  0.26440604  0.75000000  1.0
  Ti  Ti6  1  0.00113237  0.73559396  0.75000000  1.0
  Ti  Ti7  1  0.00135570  0.26765104  0.25000000  1.0
  Ti  Ti8  1  0.73370466  0.73234896  0.25000000  1.0
  Ti  Ti9  1  0.73358866  0.00000000  0.75000000  1.0
  Zn  Zn10  1  0.00122522  0.00000000  0.00105732  1.0
  Zn  Zn11  1  0.00122522  0.00000000  0.49894268  1.0
  Bi  Bi12  1  0.61506749  0.00000000  0.25000000  1.0
  Bi  Bi13  1  0.61482368  0.61432138  0.75000000  1.0
  Bi  Bi14  1  0.00050330  0.38567862  0.75000000  1.0
  Pb  Pb15  1  0.00036336  0.61750456  0.25000000  1.0
  Pb  Pb16  1  0.38285980  0.38249544  0.25000000  1.0
  Pb  Pb17  1  0.38298115  1.00000000  0.75000000  1.0

Get direct link