TiZnBiO5
High-Entropy Materials HEAMP-ID: mp-1043778 · Space group: P2_1/c (#14)
Basic Information
Formula
TiZnBiO5
MP-ID
mp-1043778
Elements
4
Sites
32
Density
5.7206
g/cm³
Volume
467.06
ų
Cell a
10.8931
Å
Cell b
5.3104
Å
Cell c
8.4914
Å
α Angle
71.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.65 | 6.4865 | 46.8 | (1,0,1) |
| 16.27 | 5.4466 | 19.8 | (2,0,0) |
| 17.56 | 5.0494 | 53.3 | (0,1,0) |
| 19.41 | 4.5740 | 11.7 | (1,1,1) |
| 19.66 | 4.5153 | 18.6 | (2,0,1) |
| 22.02 | 4.0371 | 5.8 | (0,0,2) |
| 23.50 | 3.7855 | 21.7 | (1,0,2) |
| 24.03 | 3.7029 | 2.3 | (2,1,0) |
| 24.06 | 3.6991 | 32.8 | (2,1,1) |
| 24.97 | 3.5663 | 81.9 | (1,1,2) |
| 26.92 | 3.3116 | 1.0 | (3,0,1) |
| 27.50 | 3.2433 | 1.5 | (2,0,2) |
| 28.71 | 3.1089 | 100.0 | (2,1,-1) |
| 30.32 | 2.9480 | 1.1 | (3,1,0) |
| 32.40 | 2.7633 | 2.0 | (0,1,-2) |
| 32.89 | 2.7233 | 24.9 | (4,0,0) |
| 33.18 | 2.6997 | 12.5 | (3,0,2) |
| 33.45 | 2.6785 | 9.5 | (1,1,-2) |
| 33.55 | 2.6713 | 6.6 | (1,1,3) |
| 34.27 | 2.6167 | 41.9 | (3,1,2) |
| 34.32 | 2.6128 | 25.2 | (1,0,3) |
| 34.77 | 2.5805 | 2.8 | (4,0,1) |
| 34.78 | 2.5796 | 21.5 | (1,2,1) |
| 35.56 | 2.5247 | 11.2 | (0,2,0) |
Energy Properties
Formation Energy/atom
-2.22920
eV/atom
Energy/atom
-6.95234
eV/atom
Energy above Hull
0.0815
eV/atom
Uncorrected Energy
-6.5230
eV/atom
Volume/atom
14.60
ų
c/a Ratio
0.7795
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
0.0598
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.011%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8342
smaller = more stable mixing
VEC
5.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-64.462
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1043778
Reference Citation
The crystal structure and related material properties of TiZnBiO5 were obtained from the Materials Project database (MP-ID: mp-1043778, 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
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Raw CIF Data
# generated using pymatgen
data_TiZnBiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89310200
_cell_length_b 5.31034900
_cell_length_c 8.49141504
_cell_angle_alpha 71.96251136
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnBiO5
_chemical_formula_sum 'Ti4 Zn4 Bi4 O20'
_cell_volume 467.05561440
_cell_formula_units_Z 4
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 0.38202000 0.13634900 0.05719300 1.0
Ti Ti1 1 0.61798000 0.86365100 0.94280700 1.0
Ti Ti2 1 0.88202000 0.86365100 0.44280700 1.0
Ti Ti3 1 0.11798000 0.13634900 0.55719300 1.0
Zn Zn4 1 0.10195800 0.52639500 0.84287800 1.0
Zn Zn5 1 0.89804200 0.47360500 0.15712200 1.0
Zn Zn6 1 0.60195800 0.47360500 0.65712200 1.0
Zn Zn7 1 0.39804200 0.52639500 0.34287800 1.0
Bi Bi8 1 0.89529700 0.04566600 0.84006300 1.0
Bi Bi9 1 0.10470300 0.95433400 0.15993700 1.0
Bi Bi10 1 0.60470300 0.04566600 0.34006300 1.0
Bi Bi11 1 0.39529700 0.95433400 0.65993700 1.0
O O12 1 0.95391600 0.86724600 0.64409200 1.0
O O13 1 0.04462500 0.31773000 0.68733800 1.0
O O14 1 0.80315200 0.18116300 0.31746800 1.0
O O15 1 0.46601800 0.75710200 0.48302300 1.0
O O16 1 0.73064900 0.70722200 0.50539700 1.0
O O17 1 0.76935100 0.70722200 0.00539700 1.0
O O18 1 0.45537500 0.31773000 0.18733800 1.0
O O19 1 0.54462500 0.68227000 0.81266200 1.0
O O20 1 0.53398200 0.24289800 0.51697700 1.0
O O21 1 0.45391600 0.13275400 0.85590800 1.0
O O22 1 0.26935100 0.29277800 0.49460300 1.0
O O23 1 0.04608400 0.13275400 0.35590800 1.0
O O24 1 0.54608400 0.86724600 0.14409200 1.0
O O25 1 0.23064900 0.29277800 0.99460300 1.0
O O26 1 0.96601800 0.24289800 0.01697700 1.0
O O27 1 0.03398200 0.75710200 0.98302300 1.0
O O28 1 0.19684800 0.81883700 0.68253200 1.0
O O29 1 0.95537500 0.68227000 0.31266200 1.0
O O30 1 0.30315200 0.81883700 0.18253200 1.0
O O31 1 0.69684800 0.18116300 0.81746800 1.0
