Ti3P3O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041196 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ti3P3O13

MP-ID

mp-1041196

Elements

Sites

Density

2.9106

g/cm³

Volume

507.20

Å³

Cell a

6.3779

Cell b

7.6814

Cell c

10.4673

α Angle

81.52

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
8.54	10.3528	17.3	(0,0,1)
11.65	7.5975	11.5	(0,1,0)
13.40	6.6074	43.6	(0,1,1)
15.45	5.7350	16.5	(0,1,-1)
16.32	5.4302	89.9	(1,0,1)
17.13	5.1764	32.9	(0,0,2)
18.16	4.8848	42.8	(1,1,0)
19.27	4.6055	100.0	(0,1,2)
19.34	4.5889	5.4	(1,1,1)
20.83	4.2645	26.3	(1,1,-1)
22.12	4.0192	4.0	(1,0,2)
22.16	4.0115	30.5	(0,1,-2)
23.42	3.7987	75.1	(0,2,0)
23.73	3.7495	16.2	(0,2,1)
23.83	3.7338	37.6	(1,1,2)
25.82	3.4509	21.6	(0,0,3)
26.15	3.4075	67.6	(0,2,-1)
26.24	3.3956	1.5	(1,1,-2)
26.75	3.3325	12.1	(0,1,3)
26.99	3.3037	1.1	(0,2,2)
27.33	3.2637	5.0	(1,2,0)
27.60	3.2323	4.6	(1,2,1)
27.98	3.1889	66.4	(2,0,0)
29.31	3.0476	24.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-3.03765

eV/atom

Energy/atom

-8.52483

eV/atom

Energy above Hull

0.0320

eV/atom

Uncorrected Energy

-8.0548

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

1.6412

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0049

J/mol·K

Ω Parameter

0.0304

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.032%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7545

smaller = more stable mixing

VEC

4.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-90.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.619

Family

Interstitial Alloy

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (2)

aaachggt aaadzxfg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041196

Reference Citation

The crystal structure and related material properties of Ti3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041196, 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_Ti3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37787200
_cell_length_b   7.68142600
_cell_length_c   10.46725810
_cell_angle_alpha   81.52041802
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3P3O13
_chemical_formula_sum   'Ti6 P6 O26'
_cell_volume   507.19731110
_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
  Ti  Ti0  1  0.25000000  0.64652300  0.18964900  1.0
  Ti  Ti1  1  0.75000000  0.35347700  0.81035100  1.0
  Ti  Ti2  1  0.25000000  0.20923200  0.44152200  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti4  1  0.75000000  0.79076800  0.55847800  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  P  P6  1  0.25000000  0.77936900  0.48054600  1.0
  P  P7  1  0.75000000  0.22063100  0.51945400  1.0
  P  P8  1  0.25000000  0.25597700  0.76519200  1.0
  P  P9  1  0.75000000  0.74402300  0.23480800  1.0
  P  P10  1  0.75000000  0.69599800  0.87952600  1.0
  P  P11  1  0.25000000  0.30400200  0.12047400  1.0
  O  O12  1  0.75000000  0.66758800  0.73417700  1.0
  O  O13  1  0.55156700  0.25061300  0.43550000  1.0
  O  O14  1  0.25000000  0.20449700  0.62710000  1.0
  O  O15  1  0.55288200  0.79653000  0.91212500  1.0
  O  O16  1  0.75000000  0.34187400  0.62240500  1.0
  O  O17  1  0.75000000  0.13146100  0.90160200  1.0
  O  O18  1  0.25000000  0.65812600  0.37759500  1.0
  O  O19  1  0.05288200  0.20347000  0.08787500  1.0
  O  O20  1  0.25000000  0.97841600  0.41352200  1.0
  O  O21  1  0.75000000  0.02158400  0.58647800  1.0
  O  O22  1  0.05381300  0.36164800  0.78837800  1.0
  O  O23  1  0.25000000  0.86853900  0.09839800  1.0
  O  O24  1  0.55381300  0.63835200  0.21162200  1.0
  O  O25  1  0.75000000  0.50122400  0.94596100  1.0
  O  O26  1  0.75000000  0.79550300  0.37290000  1.0
  O  O27  1  0.44711800  0.20347000  0.08787500  1.0
  O  O28  1  0.94843300  0.25061300  0.43550000  1.0
  O  O29  1  0.44843300  0.74938700  0.56450000  1.0
  O  O30  1  0.44618700  0.36164800  0.78837800  1.0
  O  O31  1  0.25000000  0.33241200  0.26582300  1.0
  O  O32  1  0.75000000  0.91706200  0.13101500  1.0
  O  O33  1  0.25000000  0.08293800  0.86898500  1.0
  O  O34  1  0.94618700  0.63835200  0.21162200  1.0
  O  O35  1  0.94711800  0.79653000  0.91212500  1.0
  O  O36  1  0.05156700  0.74938700  0.56450000  1.0
  O  O37  1  0.25000000  0.49877600  0.05403900  1.0

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