CaAg3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041246 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CaAg3P3O13

MP-ID

mp-1041246

Elements

Sites

Density

4.1334

g/cm³

Volume

533.99

Å³

Cell a

6.6327

Cell b

7.5480

Cell c

10.8057

α Angle

80.79

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
8.29	10.6662	4.2	(0,0,1)
11.88	7.4506	12.3	(0,1,0)
13.36	6.6264	59.3	(0,1,1)
15.56	5.6949	9.2	(0,1,-1)
15.73	5.6325	60.3	(1,0,1)
16.62	5.3331	3.5	(0,0,2)
18.85	4.7081	55.3	(0,1,2)
18.93	4.6878	18.0	(1,1,1)
21.38	4.1562	10.4	(1,0,2)
22.00	4.0412	20.2	(0,1,-2)
23.17	3.8392	24.3	(1,1,2)
23.89	3.7253	55.7	(0,2,0)
24.01	3.7066	60.6	(0,2,1)
25.82	3.4511	12.7	(1,1,-2)
25.98	3.4293	26.9	(0,1,3)
26.58	3.3538	34.5	(0,2,-1)
26.88	3.3163	65.6	(2,0,0)
26.91	3.3132	25.3	(0,2,2)
27.46	3.2480	1.7	(1,2,0)
27.57	3.2356	24.6	(1,2,1)
28.18	3.1668	54.5	(2,0,1)
28.48	3.1336	12.8	(1,0,3)
29.32	3.0462	5.3	(1,1,3)
29.48	3.0298	27.4	(2,1,0)

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Energy Properties

Formation Energy/atom

-1.92538

eV/atom

Energy/atom

-6.48059

eV/atom

Energy above Hull

0.0046

eV/atom

Uncorrected Energy

-6.0340

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

1.6292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1356

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.4338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7660

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgit aaaefwuo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041246

Reference Citation

The crystal structure and related material properties of CaAg3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041246, 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_CaAg3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63268600
_cell_length_b   7.54795400
_cell_length_c   10.80565586
_cell_angle_alpha   80.78585710
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg3P3O13
_chemical_formula_sum   'Ca2 Ag6 P6 O26'
_cell_volume   533.98559973
_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  0.75000000  0.33526300  0.18984600  1.0
  Ca  Ca1  1  0.25000000  0.66473700  0.81015400  1.0
  Ag  Ag2  1  0.25000000  0.71643100  0.24815500  1.0
  Ag  Ag3  1  0.75000000  0.28356900  0.75184500  1.0
  Ag  Ag4  1  0.25000000  0.25813900  0.41758800  1.0
  Ag  Ag5  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag6  1  0.75000000  0.74186100  0.58241200  1.0
  Ag  Ag7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.76197600  0.50831700  1.0
  P  P9  1  0.75000000  0.23802400  0.49168300  1.0
  P  P10  1  0.25000000  0.22357700  0.73150500  1.0
  P  P11  1  0.75000000  0.77642300  0.26849500  1.0
  P  P12  1  0.75000000  0.68261800  0.89720300  1.0
  P  P13  1  0.25000000  0.31738200  0.10279700  1.0
  O  O14  1  0.75000000  0.60503900  0.77085700  1.0
  O  O15  1  0.57229100  0.25490200  0.39570100  1.0
  O  O16  1  0.25000000  0.14993400  0.60491000  1.0
  O  O17  1  0.55512200  0.80107700  0.88827600  1.0
  O  O18  1  0.75000000  0.40226100  0.56512700  1.0
  O  O19  1  0.75000000  0.14745500  0.93203400  1.0
  O  O20  1  0.25000000  0.59773900  0.43487300  1.0
  O  O21  1  0.05512200  0.19892300  0.11172400  1.0
  O  O22  1  0.25000000  0.92483500  0.40408000  1.0
  O  O23  1  0.75000000  0.07516500  0.59592000  1.0
  O  O24  1  0.07056300  0.34873000  0.75141000  1.0
  O  O25  1  0.25000000  0.85254500  0.06796600  1.0
  O  O26  1  0.57056300  0.65127000  0.24859000  1.0
  O  O27  1  0.75000000  0.53316000  0.00681800  1.0
  O  O28  1  0.75000000  0.85006600  0.39509000  1.0
  O  O29  1  0.44487800  0.19892300  0.11172400  1.0
  O  O30  1  0.92770900  0.25490200  0.39570100  1.0
  O  O31  1  0.42770900  0.74509800  0.60429900  1.0
  O  O32  1  0.42943700  0.34873000  0.75141000  1.0
  O  O33  1  0.25000000  0.39496100  0.22914300  1.0
  O  O34  1  0.75000000  0.95339300  0.17612200  1.0
  O  O35  1  0.25000000  0.04660700  0.82387800  1.0
  O  O36  1  0.92943700  0.65127000  0.24859000  1.0
  O  O37  1  0.94487800  0.80107700  0.88827600  1.0
  O  O38  1  0.07229100  0.74509800  0.60429900  1.0
  O  O39  1  0.25000000  0.46684000  0.99318200  1.0

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