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CaTaTi(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1043751 · Space group: R3c (#161)

Basic Information

Formula
CaTaTi(PO4)3
MP-ID
mp-1043751
Elements
5
Sites
36
Density
3.7184
g/cm³
Volume
494.64
ų
Cell a
8.9032
Å
Cell b
8.8915
Å
Cell c
8.9064
Å
α Angle
59.68
°
β Angle
59.63
°
γ Angle
59.65
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.10 6.2824 68.2 (1,0,1)
14.11 6.2749 68.1 (1,1,0)
14.12 6.2735 68.0 (0,1,1)
19.94 4.4531 57.6 (1,1,2)
19.95 4.4515 57.6 (2,1,1)
19.97 4.4456 57.6 (1,2,1)
20.05 4.4280 100.0 (0,1,-1)
20.05 4.4275 99.9 (1,0,-1)
20.06 4.4253 99.7 (1,-1,0)
23.49 3.7871 23.9 (1,0,2)
23.50 3.7851 24.0 (2,0,1)
23.51 3.7841 23.8 (0,1,2)
23.51 3.7833 23.8 (2,1,0)
23.53 3.7808 23.8 (1,2,0)
23.54 3.7796 23.8 (0,2,1)
24.43 3.6430 16.4 (2,2,2)
24.59 3.6202 19.0 (0,0,2)
24.61 3.6179 19.0 (2,0,0)
24.63 3.6150 19.0 (0,2,0)
28.41 3.1412 34.3 (2,0,2)
28.45 3.1375 34.1 (2,2,0)
28.45 3.1368 34.2 (0,2,2)
31.11 2.8745 3.6 (0,1,-2)
31.12 2.8739 3.7 (1,0,-2)
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Energy Properties

Formation Energy/atom
-3.00640
eV/atom
Energy/atom
-8.41695
eV/atom
Energy above Hull
0.0934
eV/atom
Uncorrected Energy
-7.9590
eV/atom
Volume/atom
13.74
ų
c/a Ratio
1.0004

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.008090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0507
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7352
J/mol·K
Ω Parameter
0.1094
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.301%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8309
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.281
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6528
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1043751
Reference Citation

The crystal structure and related material properties of CaTaTi(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1043751, 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_CaTaTi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90314812
_cell_length_b   8.89149987
_cell_length_c   8.90644198
_cell_angle_alpha   59.68007265
_cell_angle_beta   59.63062661
_cell_angle_gamma   59.65344424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTi(PO4)3
_chemical_formula_sum   'Ca2 Ta2 Ti2 P6 O24'
_cell_volume   494.63756678
_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
  Ca  Ca0  1  0.00188100  0.00221700  0.00205800  1.0
  Ca  Ca1  1  0.50264200  0.50236500  0.50266600  1.0
  Ta  Ta2  1  0.35490100  0.35499800  0.35526500  1.0
  Ta  Ta3  1  0.85514900  0.85472400  0.85503800  1.0
  Ti  Ti4  1  0.14570200  0.14601900  0.14524100  1.0
  Ti  Ti5  1  0.64622500  0.64600800  0.64634200  1.0
  P  P6  1  0.03861900  0.45681500  0.75104400  1.0
  P  P7  1  0.45678100  0.75169400  0.03868200  1.0
  P  P8  1  0.75146700  0.03848000  0.45707700  1.0
  P  P9  1  0.25176300  0.95663100  0.53874700  1.0
  P  P10  1  0.53860500  0.25174800  0.95702400  1.0
  P  P11  1  0.95684400  0.53860900  0.25156300  1.0
  O  O12  1  0.11879500  0.50901700  0.29768000  1.0
  O  O13  1  0.29770200  0.11933000  0.50907800  1.0
  O  O14  1  0.06064100  0.27359700  0.91424200  1.0
  O  O15  1  0.50917200  0.29829900  0.11826700  1.0
  O  O16  1  0.00895400  0.61901400  0.79750400  1.0
  O  O17  1  0.22591700  0.43921300  0.58517700  1.0
  O  O18  1  0.27373600  0.91475400  0.06089100  1.0
  O  O19  1  0.43926800  0.58499400  0.22609600  1.0
  O  O20  1  0.20098400  0.99237600  0.38135000  1.0
  O  O21  1  0.58532000  0.22604400  0.43955200  1.0
  O  O22  1  0.08532600  0.93922800  0.72586000  1.0
  O  O23  1  0.38130000  0.19994100  0.99324600  1.0
  O  O24  1  0.61865800  0.79802500  0.00873600  1.0
  O  O25  1  0.91468500  0.06045000  0.27376600  1.0
  O  O26  1  0.41491800  0.77353300  0.56181000  1.0
  O  O27  1  0.79773200  0.00871600  0.61878200  1.0
  O  O28  1  0.56153300  0.41480600  0.77370700  1.0
  O  O29  1  0.72616400  0.08532300  0.93915100  1.0
  O  O30  1  0.77361000  0.56129300  0.41474500  1.0
  O  O31  1  0.99263600  0.38143100  0.20025500  1.0
  O  O32  1  0.49276000  0.69965800  0.88158900  1.0
  O  O33  1  0.93896200  0.72604800  0.08524400  1.0
  O  O34  1  0.69917600  0.88141500  0.49328500  1.0
  O  O35  1  0.88146600  0.49318100  0.69923300  1.0
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