TiZnPO5

高熵材料 HEA

MP-ID: mp-1046561 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiZnPO5

MP-ID

mp-1046561

Elements

Sites

Density

3.9391

g/cm³

Volume

189.06

Å³

Cell a

5.3237

Cell b

5.4472

Cell c

7.2388

α Angle

105.85

β Angle

105.54

γ Angle

98.36

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
17.80	4.9843	1.5	(1,0,0)
18.20	4.8751	7.5	(0,1,-1)
18.53	4.7892	10.0	(1,0,-1)
25.66	3.4718	1.6	(1,0,1)
26.99	3.3033	54.5	(0,1,-2)
27.06	3.2948	17.5	(0,0,2)
27.20	3.2791	43.4	(1,0,-2)
27.84	3.2041	100.0	(1,1,0)
29.78	2.9999	16.1	(1,1,-2)
34.98	2.5648	19.1	(1,-1,-2)
35.06	2.5593	20.9	(1,-1,2)
35.61	2.5211	32.5	(1,-2,0)
36.04	2.4922	4.1	(2,0,0)
36.20	2.4815	25.5	(2,-1,0)
36.88	2.4375	1.3	(0,2,-2)
37.04	2.4273	6.9	(0,1,2)
37.26	2.4131	2.1	(1,0,2)
37.56	2.3946	4.6	(2,0,-2)
38.98	2.3108	8.7	(0,1,-3)
39.11	2.3035	9.6	(1,0,-3)
39.91	2.2587	5.3	(1,2,-1)
40.31	2.2376	2.3	(1,-2,-1)
40.43	2.2311	8.6	(2,1,-1)
41.00	2.2013	12.5	(1,2,-2)

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Energy Properties

Formation Energy/atom

-2.63570

eV/atom

Energy/atom

-7.54951

eV/atom

Energy above Hull

0.1313

eV/atom

Uncorrected Energy

-7.1201

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

1.3597

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9943

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.0523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8159

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.738

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachoeq aaadunlv aaaeagti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046561

Reference Citation

The crystal structure and related material properties of TiZnPO5 were obtained from the Materials Project database (MP-ID: mp-1046561, 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_TiZnPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32372100
_cell_length_b   5.44719933
_cell_length_c   7.23877782
_cell_angle_alpha   105.85410584
_cell_angle_beta   105.53914084
_cell_angle_gamma   98.36432577
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnPO5
_chemical_formula_sum   'Ti2 Zn2 P2 O10'
_cell_volume   189.06162280
_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  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.19672800  0.34025400  0.75332200  1.0
  Zn  Zn3  1  0.80327200  0.65974600  0.24667800  1.0
  P  P4  1  0.83715700  0.64967000  0.74809600  1.0
  P  P5  1  0.16284300  0.35033000  0.25190400  1.0
  O  O6  1  0.63800600  0.67037200  0.87039400  1.0
  O  O7  1  0.80720900  0.82994200  0.61709500  1.0
  O  O8  1  0.36199400  0.32962800  0.12960600  1.0
  O  O9  1  0.19279100  0.17005800  0.38290500  1.0
  O  O10  1  0.19928000  0.64450100  0.38302600  1.0
  O  O11  1  0.86438400  0.29156200  0.10919200  1.0
  O  O12  1  0.80072000  0.35549900  0.61697400  1.0
  O  O13  1  0.13561600  0.70843800  0.89080800  1.0
  O  O14  1  0.59243300  0.91376700  0.25013000  1.0
  O  O15  1  0.40756700  0.08623300  0.74987000  1.0

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