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BaAg4O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048230 · Space group: P6_3mc (#186)

Basic Information

Formula
BaAg4O7
MP-ID
mp-1048230
Elements
3
Sites
24
Density
4.7261
g/cm³
Volume
478.40
ų
Cell a
6.8850
Å
Cell b
6.8850
Å
Cell c
11.6534
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.86 5.9626 23.2 (1,0,-1,0)
15.21 5.8267 8.7 (0,0,0,2)
16.70 5.3081 62.6 (1,0,-1,1)
16.70 5.3081 31.3 (1,-1,0,1)
21.32 4.1673 1.1 (1,0,-1,2)
25.88 3.4425 10.6 (2,-1,-1,0)
27.40 3.2547 34.4 (1,0,-1,3)
29.97 2.9813 3.3 (2,0,-2,0)
30.15 2.9639 100.0 (2,-1,-1,2)
30.69 2.9133 40.0 (0,0,0,4)
30.96 2.8883 74.5 (2,0,-2,1)
30.96 2.8883 37.2 (2,-2,0,1)
33.77 2.6541 28.3 (2,0,-2,2)
34.26 2.6176 8.0 (1,0,-1,4)
38.05 2.3650 23.9 (2,0,-2,3)
40.01 2.2537 3.0 (2,1,-3,0)
40.01 2.2537 6.1 (3,-1,-2,0)
40.57 2.2239 7.0 (2,-1,-1,4)
40.78 2.2127 2.4 (2,1,-3,1)
40.78 2.2127 4.7 (3,-1,-2,1)
41.60 2.1707 3.2 (1,0,-1,5)
43.03 2.1019 1.9 (3,-1,-2,2)
43.43 2.0837 6.0 (2,0,-2,4)
45.65 1.9875 1.7 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-0.37644
eV/atom
Energy/atom
-4.37031
eV/atom
Energy above Hull
0.4741
eV/atom
Uncorrected Energy
-3.9696
eV/atom
Volume/atom
19.93
ų
c/a Ratio
1.6926

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.2180
μB
Mag. Ordering
FM
Mag. Sites
14
Magnetization/Volume
0.010910
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8877
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3803
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.298%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8885
smaller = more stable mixing
VEC
6.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8080
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.373
Family
O-rich Multi-Component
Matrix Element
O · 0.583

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1048230
Reference Citation

The crystal structure and related material properties of BaAg4O7 were obtained from the Materials Project database (MP-ID: mp-1048230, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_BaAg4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88502563
_cell_length_b   6.88502563
_cell_length_c   11.65335800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg4O7
_chemical_formula_sum   'Ba2 Ag8 O14'
_cell_volume   478.40185918
_cell_formula_units_Z   2
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  0.45942100  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.95942100  1.0
  Ag  Ag2  1  0.82446400  0.17553600  0.18379800  1.0
  Ag  Ag3  1  0.64892700  0.82446400  0.68379800  1.0
  Ag  Ag4  1  0.17553600  0.35107300  0.68379800  1.0
  Ag  Ag5  1  0.82446400  0.64892700  0.18379800  1.0
  Ag  Ag6  1  0.35107300  0.17553600  0.18379800  1.0
  Ag  Ag7  1  0.17553600  0.82446400  0.68379800  1.0
  Ag  Ag8  1  0.00000000  0.00000000  0.42619300  1.0
  Ag  Ag9  1  0.00000000  0.00000000  0.92619300  1.0
  O  O10  1  0.84708100  0.15291900  0.01153600  1.0
  O  O11  1  0.69416300  0.84708100  0.51153600  1.0
  O  O12  1  0.15291900  0.30583700  0.51153600  1.0
  O  O13  1  0.84708100  0.69416300  0.01153600  1.0
  O  O14  1  0.30583700  0.15291900  0.01153600  1.0
  O  O15  1  0.15291900  0.84708100  0.51153600  1.0
  O  O16  1  0.00000000  0.00000000  0.74436100  1.0
  O  O17  1  0.00000000  0.00000000  0.24436100  1.0
  O  O18  1  0.53316500  0.46683500  0.27935900  1.0
  O  O19  1  0.06633100  0.53316500  0.77935900  1.0
  O  O20  1  0.46683500  0.93366900  0.77935900  1.0
  O  O21  1  0.53316500  0.06633100  0.27935900  1.0
  O  O22  1  0.46683500  0.53316500  0.77935900  1.0
  O  O23  1  0.93366900  0.46683500  0.27935900  1.0
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