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SrTiZn(PO4)2

High-Entropy Materials HEA

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

Basic Information

Formula
SrTiZn(PO4)2
MP-ID
mp-1046114
Elements
5
Sites
26
Density
3.9299
g/cm³
Volume
330.29
ų
Cell a
5.5707
Å
Cell b
6.9524
Å
Cell c
9.5426
Å
α Angle
108.32
°
β Angle
105.14
°
γ Angle
96.93
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9947
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.012090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.154

High-Entropy Alloy Features

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
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (3)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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