TiNiP2O9

High-Entropy Materials HEA

MP-ID: mp-1043495 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TiNiP2O9

MP-ID

mp-1043495

Elements

Sites

Density

2.9191

g/cm³

Volume

711.07

Å³

Cell a

6.4030

Cell b

7.9171

Cell c

14.0271

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
12.62	7.0136	100.0	(0,0,2)
12.84	6.8947	43.1	(0,1,1)
16.89	5.2498	52.1	(0,1,2)
17.82	4.9785	21.9	(1,1,0)
18.91	4.6918	53.8	(1,1,1)
21.89	4.0597	34.7	(1,1,2)
22.08	4.0260	14.2	(0,1,3)
22.46	3.9585	8.1	(0,2,0)
23.35	3.8097	59.5	(0,2,1)
25.40	3.5068	1.1	(0,0,4)
25.84	3.4473	14.9	(0,2,2)
26.15	3.4083	3.2	(1,1,3)
27.24	3.2740	7.1	(1,2,1)
27.82	3.2063	24.1	(0,1,4)
27.87	3.2015	12.0	(2,0,0)
29.03	3.0757	1.9	(1,0,4)
29.43	3.0354	1.9	(1,2,2)
29.57	3.0212	28.4	(0,2,3)
30.70	2.9124	6.8	(2,0,2)
30.79	2.9037	53.2	(2,1,1)
31.20	2.8670	8.9	(1,1,4)
32.76	2.7333	13.7	(2,1,2)
33.90	2.6443	25.2	(0,1,5)
34.16	2.6249	15.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-2.36931

eV/atom

Energy/atom

-7.67994

eV/atom

Energy above Hull

0.1289

eV/atom

Uncorrected Energy

-7.0089

eV/atom

Volume/atom

13.67

Å³

c/a Ratio

2.1907

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0913

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9372

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7915

J/mol·K

Ω Parameter

0.0612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.019%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7001

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6760

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedgju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043495

Reference Citation

The crystal structure and related material properties of TiNiP2O9 were obtained from the Materials Project database (MP-ID: mp-1043495, 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_TiNiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40297800
_cell_length_b   7.91704700
_cell_length_c   14.02713800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiP2O9
_chemical_formula_sum   'Ti4 Ni4 P8 O36'
_cell_volume   711.07318661
_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
  Ti  Ti0  1  0.25000000  0.33808000  0.88401200  1.0
  Ti  Ti1  1  0.75000000  0.66192000  0.11598800  1.0
  Ti  Ti2  1  0.75000000  0.83808000  0.61598800  1.0
  Ti  Ti3  1  0.25000000  0.16192000  0.38401200  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.00000000  1.0
  P  P8  1  0.75000000  0.34604100  0.94077200  1.0
  P  P9  1  0.25000000  0.65395900  0.05922800  1.0
  P  P10  1  0.25000000  0.84604100  0.55922800  1.0
  P  P11  1  0.75000000  0.15395900  0.44077200  1.0
  P  P12  1  0.25000000  0.39350700  0.68615900  1.0
  P  P13  1  0.75000000  0.60649300  0.31384100  1.0
  P  P14  1  0.75000000  0.89350700  0.81384100  1.0
  P  P15  1  0.25000000  0.10649300  0.18615900  1.0
  O  O16  1  0.54923000  0.60135300  0.37358500  1.0
  O  O17  1  0.04923000  0.39864700  0.62641500  1.0
  O  O18  1  0.45077000  0.10135300  0.12641500  1.0
  O  O19  1  0.95077000  0.89864700  0.87358500  1.0
  O  O20  1  0.45077000  0.39864700  0.62641500  1.0
  O  O21  1  0.95077000  0.60135300  0.37358500  1.0
  O  O22  1  0.54923000  0.89864700  0.87358500  1.0
  O  O23  1  0.04923000  0.10135300  0.12641500  1.0
  O  O24  1  0.75000000  0.33544400  0.48163500  1.0
  O  O25  1  0.25000000  0.66455600  0.51836500  1.0
  O  O26  1  0.25000000  0.83544400  0.01836500  1.0
  O  O27  1  0.75000000  0.16455600  0.98163500  1.0
  O  O28  1  0.25000000  0.14953300  0.94945800  1.0
  O  O29  1  0.75000000  0.85046700  0.05054200  1.0
  O  O30  1  0.75000000  0.64953300  0.55054200  1.0
  O  O31  1  0.25000000  0.35046700  0.44945800  1.0
  O  O32  1  0.25000000  0.23436000  0.75120900  1.0
  O  O33  1  0.75000000  0.76564000  0.24879100  1.0
  O  O34  1  0.75000000  0.73436000  0.74879100  1.0
  O  O35  1  0.25000000  0.26564000  0.25120900  1.0
  O  O36  1  0.94644600  0.13113000  0.37909400  1.0
  O  O37  1  0.44644600  0.86887000  0.62090600  1.0
  O  O38  1  0.05355400  0.63113000  0.12090600  1.0
  O  O39  1  0.55355400  0.36887000  0.87909400  1.0
  O  O40  1  0.05355400  0.86887000  0.62090600  1.0
  O  O41  1  0.55355400  0.13113000  0.37909400  1.0
  O  O42  1  0.94644600  0.36887000  0.87909400  1.0
  O  O43  1  0.44644600  0.63113000  0.12090600  1.0
  O  O44  1  0.25000000  0.95744500  0.25914500  1.0
  O  O45  1  0.75000000  0.04255500  0.74085500  1.0
  O  O46  1  0.75000000  0.45744500  0.24085500  1.0
  O  O47  1  0.25000000  0.54255500  0.75914500  1.0
  O  O48  1  0.25000000  0.97834700  0.47917300  1.0
  O  O49  1  0.75000000  0.02165300  0.52082700  1.0
  O  O50  1  0.75000000  0.47834700  0.02082700  1.0
  O  O51  1  0.25000000  0.52165300  0.97917300  1.0

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