CrAgO4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-849308 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CrAgO4

MP-ID

mp-849308

Elements

Sites

Density

4.4566

g/cm³

Volume

333.65

Å³

Cell a

8.3694

Cell b

5.5075

Cell c

8.8331

α Angle

55.03

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
16.19	5.4748	58.2	(1,0,1)
19.67	4.5132	18.7	(0,1,0)
20.88	4.2539	10.8	(0,1,2)
21.23	4.1847	30.8	(2,0,0)
22.38	3.9724	11.7	(1,1,0)
23.46	3.7922	8.0	(1,1,2)
24.60	3.6192	28.3	(0,0,2)
26.77	3.3297	65.5	(2,1,1)
26.84	3.3219	45.8	(1,0,2)
29.10	3.0686	100.0	(2,1,0)
29.95	2.9832	97.9	(2,1,2)
30.65	2.9167	72.1	(1,1,-1)
32.26	2.7748	50.0	(1,1,3)
32.58	2.7486	57.6	(0,2,2)
34.34	2.6114	5.0	(1,2,2)
34.45	2.6031	13.7	(3,0,1)
35.97	2.4971	10.9	(2,1,-1)
37.28	2.4119	3.8	(1,2,3)
38.59	2.3329	9.2	(3,1,2)
38.84	2.3184	44.0	(1,0,3)
39.21	2.2973	27.6	(2,2,2)
39.95	2.2566	1.4	(0,2,0)
41.44	2.1788	9.3	(1,2,0)
41.86	2.1580	1.6	(2,2,3)

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Energy Properties

Formation Energy/atom

-1.16740

eV/atom

Energy/atom

-6.54871

eV/atom

Energy above Hull

0.0312

eV/atom

Uncorrected Energy

-5.7575

eV/atom

Volume/atom

13.90

Å³

c/a Ratio

1.0554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0341

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (2)

aaabznkv aaaczyaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849308

Reference Citation

The crystal structure and related material properties of CrAgO4 were obtained from the Materials Project database (MP-ID: mp-849308, 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_CrAgO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36936100
_cell_length_b   5.50753100
_cell_length_c   8.83306378
_cell_angle_alpha   55.03039567
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAgO4
_chemical_formula_sum   'Cr4 Ag4 O16'
_cell_volume   333.64634392
_cell_formula_units_Z   4
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  0.68742400  0.39025400  0.84344000  1.0
  Cr  Cr1  1  0.18742400  0.60974600  0.65656000  1.0
  Cr  Cr2  1  0.81257600  0.39025400  0.34344000  1.0
  Cr  Cr3  1  0.31257600  0.60974600  0.15656000  1.0
  Ag  Ag4  1  0.52812100  0.91537300  0.33606600  1.0
  Ag  Ag5  1  0.02812100  0.08462700  0.16393400  1.0
  Ag  Ag6  1  0.97187900  0.91537300  0.83606600  1.0
  Ag  Ag7  1  0.47187900  0.08462700  0.66393400  1.0
  O  O8  1  0.77388100  0.72890100  0.28550200  1.0
  O  O9  1  0.60632700  0.41707200  0.65836500  1.0
  O  O10  1  0.86049700  0.18578200  0.90761000  1.0
  O  O11  1  0.05820000  0.76959600  0.48686100  1.0
  O  O12  1  0.55820000  0.23040400  0.01313900  1.0
  O  O13  1  0.36049700  0.81421800  0.59239000  1.0
  O  O14  1  0.10632700  0.58292800  0.84163500  1.0
  O  O15  1  0.72611900  0.72890100  0.78550200  1.0
  O  O16  1  0.27388100  0.27109900  0.21449800  1.0
  O  O17  1  0.89367300  0.41707200  0.15836500  1.0
  O  O18  1  0.63950300  0.18578200  0.40761000  1.0
  O  O19  1  0.44180000  0.76959600  0.98686100  1.0
  O  O20  1  0.94180000  0.23040400  0.51313900  1.0
  O  O21  1  0.13950300  0.81421800  0.09239000  1.0
  O  O22  1  0.39367300  0.58292800  0.34163500  1.0
  O  O23  1  0.22611900  0.27109900  0.71449800  1.0

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