CaTi3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041164 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CaTi3P3O13

MP-ID

mp-1041164

Elements

Sites

Density

3.1263

g/cm³

Volume

514.79

Å³

Cell a

6.4736

Cell b

7.7550

Cell c

10.4055

α Angle

80.22

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
8.62	10.2543	38.5	(0,0,1)
11.58	7.6423	1.9	(0,1,0)
15.59	5.6827	2.1	(0,1,-1)
16.19	5.4740	11.0	(1,0,1)
17.30	5.1272	4.7	(0,0,2)
17.96	4.9396	4.1	(1,1,0)
19.14	4.6377	92.2	(0,1,2)
20.80	4.2707	3.3	(1,1,-1)
22.46	3.9581	57.8	(0,1,-2)
23.28	3.8212	70.9	(0,2,0)
23.42	3.7979	32.7	(0,2,1)
23.60	3.7701	6.5	(1,1,2)
26.07	3.4181	28.5	(0,0,3)
26.24	3.3968	34.6	(0,2,-1)
26.39	3.3769	2.2	(1,1,-2)
26.62	3.3484	12.4	(0,2,2)
26.70	3.3387	6.0	(0,1,3)
27.10	3.2907	14.9	(1,2,0)
27.56	3.2368	100.0	(2,0,0)
28.93	3.0867	17.5	(2,0,1)
29.55	3.0226	50.1	(1,0,3)
29.70	3.0079	1.4	(1,2,-1)
29.98	2.9805	18.2	(2,1,0)
30.05	2.9741	12.0	(1,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-3.06411

eV/atom

Energy/atom

-8.37721

eV/atom

Energy above Hull

0.0801

eV/atom

Uncorrected Energy

-7.9307

eV/atom

Volume/atom

12.87

Å³

c/a Ratio

1.6074

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011650

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

0.0422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.148%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8486

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.601

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgfm aaaecmls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041164

Reference Citation

The crystal structure and related material properties of CaTi3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041164, 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_CaTi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47357300
_cell_length_b   7.75499100
_cell_length_c   10.40547583
_cell_angle_alpha   80.22153392
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi3P3O13
_chemical_formula_sum   'Ca2 Ti6 P6 O26'
_cell_volume   514.79164998
_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  0.34967800  0.19142000  1.0
  Ca  Ca1  1  0.25000000  0.65032200  0.80858000  1.0
  Ti  Ti2  1  0.25000000  0.64878800  0.19988900  1.0
  Ti  Ti3  1  0.75000000  0.35121200  0.80011100  1.0
  Ti  Ti4  1  0.25000000  0.20739200  0.43640500  1.0
  Ti  Ti5  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti6  1  0.75000000  0.79260800  0.56359500  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.78072000  0.49068400  1.0
  P  P9  1  0.75000000  0.21928000  0.50931600  1.0
  P  P10  1  0.25000000  0.26285500  0.76148500  1.0
  P  P11  1  0.75000000  0.73714500  0.23851500  1.0
  P  P12  1  0.75000000  0.68216900  0.88474700  1.0
  P  P13  1  0.25000000  0.31783100  0.11525300  1.0
  O  O14  1  0.75000000  0.64003700  0.74244800  1.0
  O  O15  1  0.56146900  0.24944700  0.41631500  1.0
  O  O16  1  0.25000000  0.21509400  0.62487700  1.0
  O  O17  1  0.55108800  0.78670900  0.90268200  1.0
  O  O18  1  0.75000000  0.34080700  0.60994700  1.0
  O  O19  1  0.75000000  0.13362600  0.90490400  1.0
  O  O20  1  0.25000000  0.65919300  0.39005300  1.0
  O  O21  1  0.05108800  0.21329100  0.09731800  1.0
  O  O22  1  0.25000000  0.97414000  0.41609500  1.0
  O  O23  1  0.75000000  0.02586000  0.58390500  1.0
  O  O24  1  0.06354000  0.37894200  0.78533900  1.0
  O  O25  1  0.25000000  0.86637400  0.09509600  1.0
  O  O26  1  0.56354000  0.62105800  0.21466100  1.0
  O  O27  1  0.75000000  0.49506100  0.96498200  1.0
  O  O28  1  0.75000000  0.78490600  0.37512300  1.0
  O  O29  1  0.44891200  0.21329100  0.09731800  1.0
  O  O30  1  0.93853100  0.24944700  0.41631500  1.0
  O  O31  1  0.43853100  0.75055300  0.58368500  1.0
  O  O32  1  0.43646000  0.37894200  0.78533900  1.0
  O  O33  1  0.25000000  0.35996300  0.25755200  1.0
  O  O34  1  0.75000000  0.90941400  0.13495600  1.0
  O  O35  1  0.25000000  0.09058600  0.86504400  1.0
  O  O36  1  0.93646000  0.62105800  0.21466100  1.0
  O  O37  1  0.94891200  0.78670900  0.90268200  1.0
  O  O38  1  0.06146900  0.75055300  0.58368500  1.0
  O  O39  1  0.25000000  0.50493900  0.03501800  1.0

Get direct link