Ti3MnCr(PO4)6

High-Entropy Materials HEA

MP-ID: mp-771886 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3MnCr(PO4)6

MP-ID

mp-771886

Elements

Sites

Density

2.9842

g/cm³

Volume

456.48

Å³

Cell a

8.6287

Cell b

8.6287

Cell c

8.6287

α Angle

60.22

β Angle

60.22

γ Angle

60.22

Space Group

Point Group

Crystal System

Trigonal

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
12.53	7.0643	13.5	(1,0,0)
12.58	7.0338	4.2	(1,1,1)
14.49	6.1112	4.9	(1,1,0)
20.52	4.3284	39.6	(1,0,-1)
20.59	4.3143	21.2	(2,1,1)
24.11	3.6907	1.5	(1,1,-1)
24.14	3.6863	100.0	(2,1,0)
24.20	3.6776	4.9	(2,2,1)
25.21	3.5322	7.1	(2,0,0)
25.32	3.5169	2.3	(2,2,2)
29.23	3.0556	18.8	(2,2,0)
31.87	2.8084	6.5	(2,-1,0)
31.87	2.8084	13.0	(2,0,-1)
31.93	2.8026	2.6	(3,1,1)
32.00	2.7969	1.2	(3,2,2)
32.72	2.7366	1.6	(2,1,-1)
32.81	2.7295	35.5	(3,2,1)
35.94	2.4990	12.4	(2,-1,-1)
35.94	2.4990	6.2	(1,1,-2)
35.98	2.4963	4.3	(3,1,0)
38.26	2.3525	1.8	(3,0,2)
41.88	2.1571	4.0	(4,2,2)
43.76	2.0685	3.7	(3,1,-1)
43.85	2.0646	3.1	(4,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.84599

eV/atom

Energy/atom

-8.38157

eV/atom

Energy above Hull

0.0192

eV/atom

Uncorrected Energy

-7.8057

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9748

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1044

J/mol·K

Ω Parameter

0.0584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7332

smaller = more stable mixing

VEC

4.314

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.493

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhyw aaadzmup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771886

Reference Citation

The crystal structure and related material properties of Ti3MnCr(PO4)6 were obtained from the Materials Project database (MP-ID: mp-771886, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti3MnCr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62865384
_cell_length_b   8.62865384
_cell_length_c   8.62865402
_cell_angle_alpha   60.21527787
_cell_angle_beta   60.21527787
_cell_angle_gamma   60.21528107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3MnCr(PO4)6
_chemical_formula_sum   'Ti3 Mn1 Cr1 P6 O24'
_cell_volume   456.48432220
_cell_formula_units_Z   1
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  0.13497900  0.13497900  0.13497900  1.0
  Ti  Ti1  1  0.35373200  0.35373200  0.35373200  1.0
  Ti  Ti2  1  0.86458200  0.86458200  0.86458200  1.0
  Mn  Mn3  1  0.50016600  0.50016600  0.50016600  1.0
  Cr  Cr4  1  0.64436200  0.64436200  0.64436200  1.0
  P  P5  1  0.74733100  0.04019000  0.46750100  1.0
  P  P6  1  0.95606700  0.53504200  0.25277100  1.0
  P  P7  1  0.53504200  0.25277100  0.95606700  1.0
  P  P8  1  0.46750100  0.74733100  0.04019000  1.0
  P  P9  1  0.04019000  0.46750100  0.74733100  1.0
  P  P10  1  0.25277100  0.95606700  0.53504200  1.0
  O  O11  1  0.91160600  0.06321300  0.27765100  1.0
  O  O12  1  0.80029300  0.00028500  0.63182300  1.0
  O  O13  1  0.72373300  0.08884900  0.93866100  1.0
  O  O14  1  0.88202200  0.49762400  0.69072800  1.0
  O  O15  1  0.58110000  0.23460200  0.44817100  1.0
  O  O16  1  0.76376500  0.55414800  0.41984100  1.0
  O  O17  1  0.93866100  0.72373300  0.08884900  1.0
  O  O18  1  0.20094900  0.99760100  0.36977900  1.0
  O  O19  1  0.49601600  0.31119300  0.11962100  1.0
  O  O20  1  0.36977900  0.20094900  0.99760100  1.0
  O  O21  1  0.31119300  0.11962100  0.49601600  1.0
  O  O22  1  0.55414800  0.41984100  0.76376500  1.0
  O  O23  1  0.44817100  0.58110000  0.23460200  1.0
  O  O24  1  0.69072800  0.88202200  0.49762400  1.0
  O  O25  1  0.63182300  0.80029300  0.00028500  1.0
  O  O26  1  0.49762400  0.69072800  0.88202200  1.0
  O  O27  1  0.06321300  0.27765100  0.91160600  1.0
  O  O28  1  0.23460200  0.44817100  0.58110000  1.0
  O  O29  1  0.41984100  0.76376500  0.55414800  1.0
  O  O30  1  0.11962100  0.49601600  0.31119300  1.0
  O  O31  1  0.99760100  0.36977900  0.20094900  1.0
  O  O32  1  0.00028500  0.63182300  0.80029300  1.0
  O  O33  1  0.27765100  0.91160600  0.06321300  1.0
  O  O34  1  0.08884900  0.93866100  0.72373300  1.0

Get direct link