BaAgO2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-996990 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaAgO2

MP-ID

mp-996990

Elements

Sites

Density

6.7836

g/cm³

Volume

67.85

Å³

Cell a

3.7022

Cell b

4.2811

Cell c

4.2811

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 15)

2θ	d (Å)	I	hkl
29.51	3.0272	45.4	(0,1,1)
31.96	2.8003	100.0	(1,1,0)
38.41	2.3435	2.7	(1,1,1)
42.22	2.1405	29.2	(0,2,0)
49.22	1.8511	9.1	(2,0,0)
53.91	1.7006	43.8	(1,2,1)
58.44	1.5793	13.5	(2,1,1)
61.24	1.5136	9.1	(0,2,2)
66.82	1.4002	13.9	(2,2,0)
69.42	1.3538	8.2	(0,3,1)
70.76	1.3315	9.6	(1,3,0)
81.10	1.1858	6.7	(3,1,0)
82.28	1.1718	7.7	(2,2,2)
85.98	1.1306	11.7	(1,3,2)
89.74	1.0928	8.9	(2,3,1)

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Energy Properties

Formation Energy/atom

-1.75062

eV/atom

Energy/atom

-5.41508

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5316

eV/atom

Volume/atom

16.96

Å³

c/a Ratio

1.1564

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

82.961

GPa

G_VRH

44.442

GPa

Young's Modulus E

113.126

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.867

Vickers Hardness Est.

5.868

GPa

Ductility

Brittle

Anisotropy

0.740

Lame λ

53.333

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.120%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0795

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7400

Homogeneous Poisson ν

0.2730

Debye Temperature

452.1

Sound Velocity

2,849.3

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaacetgn aaadutry aaaehmyr aaaeoqoh aaafsnro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996990

Reference Citation

The crystal structure and related material properties of BaAgO2 were obtained from the Materials Project database (MP-ID: mp-996990, 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_BaAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70224497
_cell_length_b   4.28107166
_cell_length_c   4.28107166
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgO2
_chemical_formula_sum   'Ba1 Ag1 O2'
_cell_volume   67.85317072
_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  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O2  1  -0.00000000  -0.00000000  0.50000000  1.0
  O  O3  1  -0.00000000  0.50000000  -0.00000000  1.0

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