TiZnP2O7

High-Entropy Materials HEA

MP-ID: mp-1041683 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiZnP2O7

MP-ID

mp-1041683

Elements

Sites

Density

3.5857

g/cm³

Volume

266.02

Å³

Cell a

6.0142

Cell b

6.5393

Cell c

7.3155

α Angle

82.28

β Angle

84.24

γ Angle

69.16

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.23	7.2374	6.1	(0,0,1)
14.58	6.0771	9.8	(0,1,0)
15.79	5.6117	8.2	(1,0,0)
17.39	5.0981	1.8	(1,1,0)
18.04	4.9182	14.4	(0,1,1)
19.46	4.5620	18.9	(1,0,1)
19.84	4.4747	4.4	(1,1,1)
20.05	4.4283	11.9	(0,1,-1)
20.57	4.3177	9.7	(1,0,-1)
24.60	3.6187	18.9	(0,0,2)
25.06	3.5536	1.9	(1,-1,0)
27.68	3.2233	1.0	(1,-1,-1)
28.13	3.1726	64.5	(1,2,0)
28.27	3.1574	60.6	(1,-1,1)
28.58	3.1231	46.5	(1,0,2)
29.07	3.0716	15.4	(1,2,1)
29.39	3.0385	32.6	(0,2,0)
30.05	2.9736	3.7	(0,1,-2)
30.09	2.9698	11.9	(2,1,0)
30.14	2.9655	100.0	(1,0,-2)
30.68	2.9142	1.7	(0,2,1)
31.25	2.8624	15.0	(2,1,1)
31.89	2.8059	22.6	(2,0,0)
32.39	2.7641	7.6	(1,2,-1)

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Energy Properties

Formation Energy/atom

-2.44048

eV/atom

Energy/atom

-7.40611

eV/atom

Energy above Hull

0.2713

eV/atom

Uncorrected Energy

-6.9689

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

1.2164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

0.0547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.204%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7661

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.152

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgzl aaaczwem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041683

Reference Citation

The crystal structure and related material properties of TiZnP2O7 were obtained from the Materials Project database (MP-ID: mp-1041683, 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_TiZnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01417800
_cell_length_b   6.53934101
_cell_length_c   7.31550060
_cell_angle_alpha   82.27548706
_cell_angle_beta   84.23802562
_cell_angle_gamma   69.16208815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnP2O7
_chemical_formula_sum   'Ti2 Zn2 P4 O14'
_cell_volume   266.02082898
_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  0.24755400  0.14701700  0.19470900  1.0
  Ti  Ti1  1  0.75244600  0.85298300  0.80529100  1.0
  Zn  Zn2  1  0.36688100  0.65500900  0.66750300  1.0
  Zn  Zn3  1  0.63311900  0.34499100  0.33249700  1.0
  P  P4  1  0.18041800  0.67103000  0.09721100  1.0
  P  P5  1  0.81958200  0.32897000  0.90278900  1.0
  P  P6  1  0.23920200  0.20748300  0.61469500  1.0
  P  P7  1  0.76079800  0.79251700  0.38530500  1.0
  O  O8  1  0.11508500  0.70299100  0.89306700  1.0
  O  O9  1  0.88491500  0.29700900  0.10693300  1.0
  O  O10  1  0.27523100  0.83832500  0.14813000  1.0
  O  O11  1  0.72476900  0.16167500  0.85187000  1.0
  O  O12  1  0.34700100  0.43291700  0.15291400  1.0
  O  O13  1  0.65299900  0.56708300  0.84708600  1.0
  O  O14  1  0.61741200  0.63486700  0.43276200  1.0
  O  O15  1  0.38258800  0.36513300  0.56723800  1.0
  O  O16  1  0.08524600  0.21177900  0.45854600  1.0
  O  O17  1  0.91475400  0.78822100  0.54145400  1.0
  O  O18  1  0.07192900  0.30601700  0.79232400  1.0
  O  O19  1  0.60471700  0.02829400  0.31467700  1.0
  O  O20  1  0.39528300  0.97170600  0.68532300  1.0
  O  O21  1  0.92807100  0.69398300  0.20767600  1.0

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