CaTi2(PO4)2

High-Entropy Materials HEA

MP-ID: mp-1044634 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CaTi2(PO4)2

MP-ID

mp-1044634

Elements

Sites

Density

3.2623

g/cm³

Volume

663.24

Å³

Cell a

9.1311

Cell b

9.1311

Cell c

17.0320

α Angle

62.90

β Angle

62.90

γ Angle

32.03

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
11.80	7.4992	47.5	(0,0,2)
11.93	7.4184	2.3	(1,1,2)
18.52	4.7904	15.0	(1,0,0)
18.60	4.7709	54.5	(1,0,1)
20.03	4.4335	8.6	(1,1,-2)
20.26	4.3835	3.8	(2,2,2)
20.27	4.3806	3.5	(1,0,-1)
20.86	4.2577	6.6	(1,1,4)
23.01	3.8644	27.9	(2,2,0)
23.46	3.7923	2.5	(1,0,-2)
23.59	3.7712	4.4	(2,1,2)
23.73	3.7496	17.9	(0,0,4)
23.76	3.7445	26.2	(1,0,3)
23.99	3.7092	14.0	(2,2,4)
24.71	3.6024	6.8	(2,1,0)
25.23	3.5294	1.7	(2,1,3)
27.31	3.2657	100.0	(2,1,-1)
27.98	3.1887	1.6	(1,0,4)
28.09	3.1761	3.6	(2,1,4)
30.64	2.9179	5.8	(2,2,-2)
30.89	2.8944	4.6	(2,1,-2)
30.90	2.8940	19.9	(3,3,2)
31.05	2.8799	7.8	(1,1,-4)
31.10	2.8757	9.6	(3,2,2)

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Energy Properties

Formation Energy/atom

-2.81301

eV/atom

Energy/atom

-8.06003

eV/atom

Energy above Hull

0.3155

eV/atom

Uncorrected Energy

-7.6373

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.8653

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.2788

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018510

μB/Å³

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

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

0.0495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.733%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8954

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.054

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecyum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044634

Reference Citation

The crystal structure and related material properties of CaTi2(PO4)2 were obtained from the Materials Project database (MP-ID: mp-1044634, 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_CaTi2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13108959
_cell_length_b   9.13108959
_cell_length_c   17.03203469
_cell_angle_alpha   62.90435315
_cell_angle_beta   62.90435315
_cell_angle_gamma   32.03079366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2(PO4)2
_chemical_formula_sum   'Ca4 Ti8 P8 O32'
_cell_volume   663.24055840
_cell_formula_units_Z   4
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  0.47453500  0.83109300  0.85912800  1.0
  Ca  Ca1  1  0.16890700  0.52546500  0.64087200  1.0
  Ca  Ca2  1  0.83109300  0.47453500  0.35912800  1.0
  Ca  Ca3  1  0.52546500  0.16890700  0.14087200  1.0
  Ti  Ti4  1  0.19324900  0.61675800  0.95564600  1.0
  Ti  Ti5  1  0.38324200  0.80675100  0.54435400  1.0
  Ti  Ti6  1  0.80675100  0.38324200  0.04435400  1.0
  Ti  Ti7  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti8  1  0.61675800  0.19324900  0.45564600  1.0
  Ti  Ti9  1  0.67805800  0.32194200  0.25000000  1.0
  Ti  Ti10  1  0.32194200  0.67805800  0.75000000  1.0
  Ti  Ti11  1  0.00000000  0.50000000  0.50000000  1.0
  P  P12  1  0.04225800  0.51990600  0.86348400  1.0
  P  P13  1  0.76667900  0.19948500  0.61185300  1.0
  P  P14  1  0.95774200  0.48009400  0.13651600  1.0
  P  P15  1  0.19948500  0.76667900  0.11185300  1.0
  P  P16  1  0.51990600  0.04225800  0.36348400  1.0
  P  P17  1  0.48009400  0.95774200  0.63651600  1.0
  P  P18  1  0.23332100  0.80051500  0.38814700  1.0
  P  P19  1  0.80051500  0.23332100  0.88814700  1.0
  O  O20  1  0.70025400  0.80046000  0.10968600  1.0
  O  O21  1  0.81877600  0.33578600  0.93080100  1.0
  O  O22  1  0.80046000  0.70025400  0.60968600  1.0
  O  O23  1  0.80250900  0.35777100  0.54108300  1.0
  O  O24  1  0.20243800  0.35540200  0.05594400  1.0
  O  O25  1  0.55204400  0.34805300  0.69350000  1.0
  O  O26  1  0.64222900  0.19749100  0.95891700  1.0
  O  O27  1  0.89357200  0.06138700  0.13767500  1.0
  O  O28  1  0.19749100  0.64222900  0.45891700  1.0
  O  O29  1  0.66421400  0.18122400  0.56919900  1.0
  O  O30  1  0.89273000  0.35796900  0.14876900  1.0
  O  O31  1  0.61106900  0.93709400  0.28287700  1.0
  O  O32  1  0.18122400  0.66421400  0.06919900  1.0
  O  O33  1  0.06138700  0.89357200  0.63767500  1.0
  O  O34  1  0.29974600  0.19954000  0.89031400  1.0
  O  O35  1  0.10727000  0.64203100  0.85123100  1.0
  O  O36  1  0.93709400  0.61106900  0.78287700  1.0
  O  O37  1  0.35777100  0.80250900  0.04108300  1.0
  O  O38  1  0.35796900  0.89273000  0.64876900  1.0
  O  O39  1  0.38893100  0.06290600  0.71712300  1.0
  O  O40  1  0.93861300  0.10642800  0.36232500  1.0
  O  O41  1  0.35540200  0.20243800  0.55594400  1.0
  O  O42  1  0.10642800  0.93861300  0.86232500  1.0
  O  O43  1  0.34805300  0.55204400  0.19350000  1.0
  O  O44  1  0.33578600  0.81877600  0.43080100  1.0
  O  O45  1  0.19954000  0.29974600  0.39031400  1.0
  O  O46  1  0.06290600  0.38893100  0.21712300  1.0
  O  O47  1  0.64459800  0.79756200  0.44405600  1.0
  O  O48  1  0.79756200  0.64459800  0.94405600  1.0
  O  O49  1  0.65194700  0.44795600  0.80650000  1.0
  O  O50  1  0.44795600  0.65194700  0.30650000  1.0
  O  O51  1  0.64203100  0.10727000  0.35123100  1.0

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