CaAgO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997004 · Space group: Cmme (#67)

Materials Project API

Basic Information

Formula

CaAgO2

MP-ID

mp-997004

Elements

Sites

Density

5.5954

g/cm³

Volume

106.80

Å³

Cell a

3.4151

Cell b

5.7031

Cell c

5.7031

α Angle

105.95

β Angle

90.00

γ Angle

90.00

Space Group

Cmme

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
19.50	4.5531	37.0	(0,1,-1)
25.94	3.4343	19.0	(0,1,1)
26.09	3.4151	22.5	(1,0,0)
30.85	2.8989	1.8	(1,1,0)
32.66	2.7418	63.5	(0,2,0)
32.78	2.7320	69.5	(1,1,-1)
37.13	2.4216	100.0	(1,1,1)
39.59	2.2766	44.0	(0,2,-2)
42.27	2.1380	17.7	(1,2,0)
47.94	1.8975	3.6	(0,3,-1)
47.94	1.8975	3.6	(0,1,-3)
48.03	1.8943	8.4	(1,2,-2)
53.35	1.7172	16.9	(0,2,2)
53.68	1.7076	13.6	(2,0,0)
55.39	1.6587	28.1	(1,3,-1)
55.39	1.6587	28.1	(1,1,-3)
57.35	1.6067	2.1	(0,3,1)
57.35	1.6067	2.1	(0,1,3)
57.66	1.5988	2.4	(2,1,-1)
60.33	1.5341	4.1	(1,2,2)
60.56	1.5290	5.3	(2,1,1)
61.05	1.5177	1.7	(0,3,-3)
64.05	1.4538	9.8	(1,3,1)
64.05	1.4538	9.8	(1,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.90297

eV/atom

Energy/atom

-5.58909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8307

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

1.6700

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

97.491

GPa

G_VRH

51.187

GPa

Young's Modulus E

130.689

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.905

Vickers Hardness Est.

6.408

GPa

Ductility

Brittle

Anisotropy

-3.043

Lame λ

63.366

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

0.509

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-3.0430

Homogeneous Poisson ν

0.2770

Debye Temperature

451.1

Sound Velocity

3,368.6

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (5)

aaadofmg aaadvuhz aaaembfz aaaeqeam aaafbcxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997004

Reference Citation

The crystal structure and related material properties of CaAgO2 were obtained from the Materials Project database (MP-ID: mp-997004, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41513144
_cell_length_b   5.70312212
_cell_length_c   5.70312110
_cell_angle_alpha   105.94745558
_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   106.80420028
_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  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag2  1  0.50000000  0.00000000  0.50000000  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.14088681  0.25000000  0.75000000  1.0
  O  O5  1  0.50000000  0.25000000  0.25000000  1.0
  O  O6  1  0.50000000  0.75000000  0.75000000  1.0
  O  O7  1  0.85911319  0.75000000  0.25000000  1.0

Get direct link