Ti3PO7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867750 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ti3PO7

MP-ID

mp-867750

Elements

Sites

Density

3.4985

g/cm³

Volume

136.02

Å³

Cell a

5.2593

Cell b

5.2593

Cell c

5.2593

α Angle

101.11

β Angle

101.11

γ Angle

101.11

Space Group

R3m

Point Group

Crystal System

Trigonal

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
17.70	5.0115	28.6	(1,0,0)
21.88	4.0615	8.7	(1,0,-1)
28.02	3.1840	41.9	(1,0,1)
28.02	3.1840	20.9	(1,1,0)
28.28	3.1554	100.0	(1,-1,1)
28.28	3.1554	50.0	(1,1,-1)
35.84	2.5058	10.4	(2,0,0)
36.05	2.4917	21.0	(2,0,-1)
37.79	2.3804	2.6	(1,1,1)
38.39	2.3449	14.6	(2,-1,-1)
42.39	2.1325	38.3	(2,1,-1)
44.10	2.0537	3.9	(2,0,1)
44.10	2.0537	2.0	(2,1,0)
44.62	2.0307	14.6	(2,0,-2)
48.36	1.8821	15.4	(2,-1,-2)
48.36	1.8821	7.7	(2,1,-2)
52.91	1.7305	9.7	(2,1,1)
53.52	1.7121	2.0	(3,-1,0)
53.67	1.7076	4.1	(3,-1,-1)
54.97	1.6705	38.3	(2,-1,2)
54.97	1.6705	11.4	(2,2,-1)
57.93	1.5920	3.9	(2,0,2)
57.93	1.5920	2.0	(2,2,0)
58.50	1.5777	1.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

-3.07851

eV/atom

Energy/atom

-8.87284

eV/atom

Energy above Hull

0.1392

eV/atom

Uncorrected Energy

-8.4357

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9927

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8600

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1498

J/mol·K

Ω Parameter

0.0296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.761%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8529

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-143.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

Interstitial Alloy

Matrix Element

O · 0.636

Related Tasks

Related computation task IDs (5)

aaadoftt aaadtzoz aaadxgct aaaeqiun aaafbgbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867750

Reference Citation

The crystal structure and related material properties of Ti3PO7 were obtained from the Materials Project database (MP-ID: mp-867750, 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_Ti3PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25929056
_cell_length_b   5.25929056
_cell_length_c   5.25929073
_cell_angle_alpha   101.11131414
_cell_angle_beta   101.11131414
_cell_angle_gamma   101.11132743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3PO7
_chemical_formula_sum   'Ti3 P1 O7'
_cell_volume   136.02025643
_cell_formula_units_Z   1
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  0.83232000  0.46511700  0.46511700  1.0
  Ti  Ti1  1  0.46511700  0.46511700  0.83232000  1.0
  Ti  Ti2  1  0.46511700  0.83232000  0.46511700  1.0
  P  P3  1  0.00486900  0.00486900  0.00486900  1.0
  O  O4  1  0.85588100  0.16973500  0.16973500  1.0
  O  O5  1  0.60325900  0.21632500  0.60325900  1.0
  O  O6  1  0.77883400  0.77883400  0.77883400  1.0
  O  O7  1  0.16973500  0.16973500  0.85588100  1.0
  O  O8  1  0.60325900  0.60325900  0.21632500  1.0
  O  O9  1  0.21632500  0.60325900  0.60325900  1.0
  O  O10  1  0.16973500  0.85588100  0.16973500  1.0

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