CrAgO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754959 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CrAgO4

MP-ID

mp-754959

Elements

Sites

Density

4.4562

g/cm³

Volume

166.84

Å³

Cell a

5.0360

Cell b

5.0360

Cell c

7.0409

α Angle

90.00

β Angle

90.00

γ Angle

69.12

Space Group

Cmcm

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
18.86	4.7052	51.2	(1,0,0)
21.43	4.1473	26.8	(1,1,0)
22.73	3.9121	34.3	(1,0,1)
24.92	3.5735	18.6	(1,1,1)
25.30	3.5205	5.0	(0,0,2)
31.31	2.8567	32.9	(1,-1,0)
31.74	2.8188	100.0	(1,0,2)
33.39	2.6839	10.0	(1,1,2)
36.09	2.4888	39.3	(2,1,0)
38.26	2.3526	1.7	(2,0,0)
40.42	2.2314	3.2	(2,0,1)
40.67	2.2183	15.2	(1,-1,2)
43.65	2.0737	6.6	(2,2,0)
44.35	2.0426	3.8	(1,1,3)
44.59	2.0322	6.4	(2,1,2)
46.42	1.9561	26.4	(2,0,2)
49.08	1.8562	5.0	(2,-1,0)
50.87	1.7949	2.9	(2,-1,1)
51.12	1.7867	14.3	(2,2,2)
51.95	1.7602	10.7	(0,0,4)
53.68	1.7075	1.8	(2,1,3)
54.70	1.6782	2.8	(3,1,0)
55.29	1.6616	1.4	(2,0,3)
55.76	1.6486	5.5	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.19566

eV/atom

Energy/atom

-6.57697

eV/atom

Energy above Hull

0.0029

eV/atom

Uncorrected Energy

-11.2580

eV/atom

Volume/atom

13.90

Å³

c/a Ratio

1.3981

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

5.7002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7794

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.766

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadqdpv aaaduniw aaaelmsi aaaeplum aaafaxwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754959

Reference Citation

The crystal structure and related material properties of CrAgO4 were obtained from the Materials Project database (MP-ID: mp-754959, 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_CrAgO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03599121
_cell_length_b   5.03599121
_cell_length_c   7.04091488
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   69.11863094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAgO4
_chemical_formula_sum   'Cr2 Ag2 O8'
_cell_volume   166.83795717
_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
  Cr  Cr0  1  0.35174289  0.35174289  0.25000000  1.0
  Cr  Cr1  1  0.64825711  0.64825711  0.75000000  1.0
  Ag  Ag2  1  -0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag3  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.22668458  0.70563943  0.25000000  1.0
  O  O5  1  0.29436057  0.77331542  0.75000000  1.0
  O  O6  1  0.75737716  0.75737716  0.55399724  1.0
  O  O7  1  0.24262284  0.24262284  0.05399724  1.0
  O  O8  1  0.75737716  0.75737716  0.94600276  1.0
  O  O9  1  0.24262284  0.24262284  0.44600276  1.0
  O  O10  1  0.77331542  0.29436057  0.75000000  1.0
  O  O11  1  0.70563943  0.22668458  0.25000000  1.0

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