BiTeIO3
High-Entropy Materials HEAMP-ID: mp-669434 · Space group: P4/nmm (#129)
Basic Information
Formula
BiTeIO3
MP-ID
mp-669434
Elements
4
Sites
24
Density
7.3737
g/cm³
Volume
460.74
ų
Cell a
3.9690
Å
Cell b
3.9690
Å
Cell c
29.2475
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 3.02 | 29.2475 | 19.2 | (0,0,1) |
| 6.04 | 14.6237 | 1.8 | (0,0,2) |
| 9.07 | 9.7492 | 22.4 | (0,0,3) |
| 12.10 | 7.3119 | 2.5 | (0,0,4) |
| 18.20 | 4.8746 | 3.1 | (0,0,6) |
| 23.22 | 3.8304 | 1.8 | (1,0,2) |
| 29.01 | 3.0778 | 100.0 | (1,0,6) |
| 31.08 | 2.8776 | 2.0 | (1,0,7) |
| 31.89 | 2.8065 | 38.6 | (1,1,0) |
| 33.22 | 2.6970 | 2.1 | (1,1,3) |
| 35.71 | 2.5144 | 7.7 | (1,0,9) |
| 36.88 | 2.4373 | 9.5 | (0,0,12) |
| 36.96 | 2.4322 | 3.5 | (1,1,6) |
| 40.52 | 2.2262 | 1.9 | (1,1,8) |
| 42.56 | 2.1241 | 1.1 | (1,1,9) |
| 43.58 | 2.0770 | 4.5 | (1,0,12) |
| 45.72 | 1.9845 | 20.3 | (2,0,0) |
| 46.58 | 1.9498 | 1.8 | (0,0,15) |
| 46.71 | 1.9446 | 1.8 | (2,0,3) |
| 49.29 | 1.8487 | 1.5 | (1,0,14) |
| 49.53 | 1.8402 | 19.4 | (1,1,12) |
| 52.10 | 1.7554 | 1.0 | (1,1,13) |
| 55.06 | 1.6679 | 33.9 | (2,1,6) |
| 57.56 | 1.6013 | 3.9 | (1,1,15) |
Energy Properties
Formation Energy/atom
-1.22001
eV/atom
Energy/atom
-5.12021
eV/atom
Energy above Hull
0.1883
eV/atom
Uncorrected Energy
-4.7767
eV/atom
Volume/atom
19.20
ų
c/a Ratio
7.3690
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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 · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.429%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6234
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669434
Reference Citation
The crystal structure and related material properties of BiTeIO3 were obtained from the Materials Project database (MP-ID: mp-669434, 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_BiTeIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96901200
_cell_length_b 3.96901200
_cell_length_c 29.24748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeIO3
_chemical_formula_sum 'Bi4 Te4 I4 O12'
_cell_volume 460.73729231
_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
Bi Bi0 1 0.50000000 0.00000000 0.95706400 1.0
Bi Bi1 1 0.00000000 0.50000000 0.04293600 1.0
Bi Bi2 1 0.00000000 0.50000000 0.71075300 1.0
Bi Bi3 1 0.50000000 0.00000000 0.28924700 1.0
Te Te4 1 0.50000000 0.00000000 0.78788900 1.0
Te Te5 1 0.00000000 0.50000000 0.21211100 1.0
Te Te6 1 0.50000000 0.00000000 0.62494000 1.0
Te Te7 1 0.00000000 0.50000000 0.37506000 1.0
I I8 1 0.00000000 0.50000000 0.89280400 1.0
I I9 1 0.50000000 0.00000000 0.10719600 1.0
I I10 1 0.50000000 0.00000000 0.44403000 1.0
I I11 1 0.00000000 0.50000000 0.55597000 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.77257700 1.0
O O15 1 0.00000000 0.00000000 0.77257700 1.0
O O16 1 0.00000000 0.00000000 0.22742300 1.0
O O17 1 0.50000000 0.50000000 0.22742300 1.0
O O18 1 0.50000000 0.50000000 0.65536900 1.0
O O19 1 0.00000000 0.00000000 0.65536900 1.0
O O20 1 0.00000000 0.00000000 0.34463100 1.0
O O21 1 0.50000000 0.50000000 0.34463100 1.0
O O22 1 0.50000000 0.00000000 0.71998500 1.0
O O23 1 0.00000000 0.50000000 0.28001500 1.0
