CaAgO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997005 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaAgO2

MP-ID

mp-997005

Elements

Sites

Density

5.6347

g/cm³

Volume

106.06

Å³

Cell a

3.3027

Cell b

5.8401

Cell c

5.8401

α Angle

70.31

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
18.58	4.7748	44.4	(0,1,1)
26.51	3.3627	20.3	(0,1,-1)
27.00	3.3027	18.1	(1,0,0)
32.57	2.7493	70.6	(0,2,0)
32.98	2.7162	65.8	(1,1,1)
37.68	2.3874	51.2	(0,2,2)
38.19	2.3563	100.0	(1,1,-1)
42.80	2.1130	10.2	(1,2,0)
42.80	2.1130	10.2	(1,0,2)
46.66	1.9467	3.9	(0,3,1)
46.66	1.9467	3.9	(0,1,3)
46.96	1.9348	7.3	(1,2,2)
54.58	1.6814	15.0	(0,2,-2)
54.73	1.6770	30.5	(1,3,1)
54.73	1.6770	30.5	(1,1,3)
55.66	1.6513	15.3	(2,0,0)
57.94	1.5916	2.5	(0,3,3)
58.17	1.5859	1.7	(0,3,-1)
58.17	1.5859	1.7	(0,1,-3)
59.20	1.5606	4.0	(2,1,1)
61.93	1.4984	4.1	(1,2,-2)
62.68	1.4823	3.5	(2,1,-1)
64.81	1.4386	10.4	(0,4,2)
65.05	1.4338	10.0	(1,3,3)

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Energy Properties

Formation Energy/atom

-1.88863

eV/atom

Energy/atom

-5.57475

eV/atom

Energy above Hull

0.0143

eV/atom

Uncorrected Energy

-11.8164

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.7683

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

97.227

GPa

G_VRH

39.248

GPa

Young's Modulus E

103.780

GPa

Poisson Ratio ν

0.322

Pugh Ratio K/G

2.477

Vickers Hardness Est.

2.922

GPa

Ductility

Brittle

Anisotropy

0.806

Lame λ

71.062

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0408

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.499

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8060

Homogeneous Poisson ν

0.3220

Debye Temperature

396.9

Sound Velocity

2,956.3

m/s

Homogeneity

0.3220

Related Tasks

Related computation task IDs (5)

aaadodql aaadvrbn aaaeltbn aaaeqfjg aaafbaba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997005

Reference Citation

The crystal structure and related material properties of CaAgO2 were obtained from the Materials Project database (MP-ID: mp-997005, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30267128
_cell_length_b   5.84010405
_cell_length_c   5.84010339
_cell_angle_alpha   70.31161427
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgO2
_chemical_formula_sum   'Ca2 Ag2 O4'
_cell_volume   106.05831396
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.00000000  1.0
  Ca  Ca1  1  0.00000000  -0.00000000  0.50000000  1.0
  Ag  Ag2  1  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag3  1  0.50000000  -0.00000000  0.00000000  1.0
  O  O4  1  0.50000000  0.22244767  0.22244767  1.0
  O  O5  1  0.00000000  0.70754029  0.29245971  1.0
  O  O6  1  0.00000000  0.29245971  0.70754029  1.0
  O  O7  1  0.50000000  0.77755233  0.77755233  1.0

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