Ba8Nb7O24
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-780569 · Space group: P3m1 (#156)
Basic Information
Formula
Ba8Nb7O24
MP-ID
mp-780569
Elements
3
Sites
39
Density
6.0368
g/cm³
Volume
586.71
ų
Cell a
5.9350
Å
Cell b
5.9350
Å
Cell c
19.2336
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 4.59 | 19.2336 | 4.9 | (0,0,0,1) |
| 17.86 | 4.9656 | 2.4 | (1,0,-1,1) |
| 22.17 | 4.0102 | 3.4 | (1,0,-1,3) |
| 25.37 | 3.5114 | 16.8 | (1,0,-1,4) |
| 28.99 | 3.0797 | 71.5 | (1,0,-1,5) |
| 30.12 | 2.9675 | 100.0 | (2,-1,-1,0) |
| 32.93 | 2.7200 | 19.3 | (1,0,-1,6) |
| 36.18 | 2.4828 | 1.9 | (2,0,-2,2) |
| 37.41 | 2.4042 | 3.2 | (0,0,0,8) |
| 37.71 | 2.3854 | 6.6 | (2,0,-2,3) |
| 39.77 | 2.2665 | 3.5 | (2,-2,0,4) |
| 39.77 | 2.2665 | 7.1 | (2,0,-2,4) |
| 41.46 | 2.1777 | 1.8 | (1,0,-1,8) |
| 42.29 | 2.1369 | 40.4 | (2,0,-2,5) |
| 45.22 | 2.0051 | 14.4 | (2,0,-2,6) |
| 45.99 | 1.9733 | 4.1 | (1,0,-1,9) |
| 50.68 | 1.8014 | 11.3 | (1,0,-1,10) |
| 50.68 | 1.8012 | 3.0 | (3,-1,-2,4) |
| 50.68 | 1.8012 | 1.5 | (2,1,-3,4) |
| 52.09 | 1.7557 | 1.2 | (2,0,-2,8) |
| 52.79 | 1.7341 | 17.9 | (3,-1,-2,5) |
| 52.79 | 1.7341 | 9.0 | (2,1,-3,5) |
| 53.48 | 1.7133 | 6.7 | (3,-3,0,0) |
| 53.48 | 1.7133 | 13.3 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-3.20570
eV/atom
Energy/atom
-8.45729
eV/atom
Energy above Hull
0.0302
eV/atom
Uncorrected Energy
-8.0345
eV/atom
Volume/atom
15.04
ų
c/a Ratio
3.2407
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0454
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9320
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7488
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.164%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1015
smaller = more stable mixing
VEC
3.769
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8484
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.523
Family
O-rich Multi-Component
Matrix Element
O · 0.615
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-780569
Reference Citation
The crystal structure and related material properties of Ba8Nb7O24 were obtained from the Materials Project database (MP-ID: mp-780569, 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_Ba8Nb7O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93495852
_cell_length_b 5.93495852
_cell_length_c 19.23357300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000581
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba8Nb7O24
_chemical_formula_sum 'Ba8 Nb7 O24'
_cell_volume 586.71332611
_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
Ba Ba0 1 0.66666700 0.33333300 0.13220900 1.0
Ba Ba1 1 0.66666700 0.33333300 0.75525400 1.0
Ba Ba2 1 0.33333300 0.66666700 0.98564100 1.0
Ba Ba3 1 0.66666700 0.33333300 0.36598200 1.0
Ba Ba4 1 0.33333300 0.66666700 0.50431200 1.0
Ba Ba5 1 0.00000000 0.00000000 0.24915200 1.0
Ba Ba6 1 0.00000000 0.00000000 0.85457500 1.0
Ba Ba7 1 0.00000000 0.00000000 0.63248100 1.0
Nb Nb8 1 0.66666700 0.33333300 0.56339700 1.0
Nb Nb9 1 0.33333300 0.66666700 0.18270600 1.0
Nb Nb10 1 0.33333300 0.66666700 0.31816500 1.0
Nb Nb11 1 0.33333300 0.66666700 0.69734700 1.0
Nb Nb12 1 0.66666700 0.33333300 0.93366100 1.0
Nb Nb13 1 0.00000000 0.00000000 0.05946900 1.0
Nb Nb14 1 0.00000000 0.00000000 0.43892300 1.0
O O15 1 0.49451500 0.50548500 0.25041300 1.0
O O16 1 0.32845500 0.16422700 0.00760100 1.0
O O17 1 0.33468600 0.16734300 0.49880900 1.0
O O18 1 0.50334000 0.49666000 0.62053600 1.0
O O19 1 0.50982400 0.49017600 0.88326800 1.0
O O20 1 0.50334000 0.00667900 0.62053600 1.0
O O21 1 0.50982400 0.01964700 0.88326800 1.0
O O22 1 0.49451500 0.98903000 0.25041300 1.0
O O23 1 0.66052000 0.83026000 0.74127900 1.0
O O24 1 0.99332100 0.49666000 0.62053600 1.0
O O25 1 0.98035300 0.49017600 0.88326800 1.0
O O26 1 0.83577300 0.16422700 0.00760100 1.0
O O27 1 0.83265700 0.16734300 0.49880900 1.0
O O28 1 0.67298400 0.83649200 0.12697200 1.0
O O29 1 0.67194700 0.83597400 0.37686600 1.0
O O30 1 0.01097000 0.50548500 0.25041300 1.0
O O31 1 0.16402600 0.32805300 0.37686600 1.0
O O32 1 0.83577300 0.67154500 0.00760100 1.0
O O33 1 0.83265700 0.66531400 0.49880900 1.0
O O34 1 0.16350800 0.32701600 0.12697200 1.0
O O35 1 0.16974000 0.33948000 0.74127900 1.0
O O36 1 0.16350800 0.83649200 0.12697200 1.0
O O37 1 0.16402600 0.83597400 0.37686600 1.0
O O38 1 0.16974000 0.83026000 0.74127900 1.0
