SrTiZn(PO4)2

高熵材料 HEA

MP-ID: mp-1046114 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrTiZn(PO4)2

MP-ID

mp-1046114

Elements

Sites

Density

3.9299

g/cm³

Volume

330.29

Å³

Cell a

5.5707

Cell b

6.9524

Cell c

9.5426

α Angle

108.32

β Angle

105.14

γ Angle

96.93

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
10.30	8.5908	11.7	(0,0,1)
13.76	6.4367	1.7	(0,1,0)
13.90	6.3712	1.3	(0,1,-1)
16.78	5.2835	3.9	(1,0,-1)
19.32	4.5936	14.6	(1,-1,0)
20.00	4.4395	5.2	(0,1,1)
20.30	4.3754	1.9	(0,1,-2)
21.75	4.0859	11.9	(1,-1,-1)
21.77	4.0819	2.5	(1,1,-1)
22.13	4.0167	3.3	(1,-1,1)
22.20	4.0038	7.8	(1,0,-2)
24.15	3.6858	7.0	(1,1,0)
25.82	3.4505	1.5	(0,2,-1)
27.72	3.2184	100.0	(0,2,0)
28.15	3.1700	9.8	(1,-1,-2)
28.74	3.1058	31.8	(1,-1,2)
28.85	3.0944	6.2	(0,1,2)
29.17	3.0615	1.4	(1,-2,0)
29.20	3.0581	3.3	(0,1,-3)
29.38	3.0397	1.6	(1,-2,1)
30.19	2.9600	68.1	(1,1,-3)
30.22	2.9579	5.8	(1,1,1)
30.45	2.9356	3.3	(1,0,-3)
30.81	2.9020	46.9	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.77262

eV/atom

Energy/atom

-7.48510

eV/atom

Energy above Hull

0.1708

eV/atom

Uncorrected Energy

-7.0623

eV/atom

Volume/atom

12.70

Å³

c/a Ratio

1.7130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9947

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1787

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7993

J/mol·K

Ω Parameter

0.0852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8920

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.073

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7323

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachnoo aaadrvpl aaadzame

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046114

Reference Citation

The crystal structure and related material properties of SrTiZn(PO4)2 were obtained from the Materials Project database (MP-ID: mp-1046114, 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_SrTiZn(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57071400
_cell_length_b   6.95243801
_cell_length_c   9.54261098
_cell_angle_alpha   108.31518466
_cell_angle_beta   105.14153291
_cell_angle_gamma   96.92983618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiZn(PO4)2
_chemical_formula_sum   'Sr2 Ti2 Zn2 P4 O16'
_cell_volume   330.29029302
_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
  Sr  Sr0  1  0.79973800  0.25331100  0.04807400  1.0
  Sr  Sr1  1  0.20026200  0.74668900  0.95192600  1.0
  Ti  Ti2  1  0.93325300  0.68900900  0.55610400  1.0
  Ti  Ti3  1  0.06674700  0.31099100  0.44389600  1.0
  Zn  Zn4  1  0.64440800  0.26013700  0.64372600  1.0
  Zn  Zn5  1  0.35559200  0.73986300  0.35627400  1.0
  P  P6  1  0.84495800  0.81271900  0.23351200  1.0
  P  P7  1  0.15504200  0.18728100  0.76648800  1.0
  P  P8  1  0.44825300  0.27620900  0.29681600  1.0
  P  P9  1  0.55174700  0.72379100  0.70318400  1.0
  O  O10  1  0.08948200  0.33984900  0.89999100  1.0
  O  O11  1  0.55808400  0.74348800  0.21696700  1.0
  O  O12  1  0.09923700  0.96187400  0.76166100  1.0
  O  O13  1  0.75013800  0.57887000  0.70316900  1.0
  O  O14  1  0.44191600  0.25651200  0.78303300  1.0
  O  O15  1  0.58474000  0.81840700  0.57710100  1.0
  O  O16  1  0.41526000  0.18159300  0.42289900  1.0
  O  O17  1  0.60929100  0.87890900  0.86640700  1.0
  O  O18  1  0.90076300  0.03812600  0.23833900  1.0
  O  O19  1  0.39070900  0.12109100  0.13359300  1.0
  O  O20  1  0.91051800  0.66015100  0.10000900  1.0
  O  O21  1  0.02821700  0.80298100  0.38864800  1.0
  O  O22  1  0.97178300  0.19701900  0.61135200  1.0
  O  O23  1  0.72516000  0.41157300  0.35490600  1.0
  O  O24  1  0.24986200  0.42113000  0.29683100  1.0
  O  O25  1  0.27484000  0.58842700  0.64509400  1.0

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