Ti3MnCo2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-778393 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3MnCo2(PO4)6

MP-ID

mp-778393

Elements

Sites

Density

3.2482

g/cm³

Volume

453.06

Å³

Cell a

8.5673

Cell b

8.5673

Cell c

8.5673

α Angle

60.84

β Angle

60.84

γ Angle

60.84

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
14.53	6.0955	2.3	(1,1,0)
20.47	4.3378	71.1	(1,0,-1)
20.74	4.2830	3.7	(2,1,1)
24.19	3.6800	100.0	(2,1,0)
25.20	3.5342	17.9	(2,0,0)
29.30	3.0477	4.5	(2,2,0)
31.80	2.8138	14.0	(2,0,-1)
32.68	2.7400	5.5	(2,1,-1)
33.03	2.7122	45.5	(3,2,1)
33.03	2.7122	22.8	(3,1,2)
35.86	2.5044	33.9	(2,-1,-1)
36.01	2.4938	1.1	(3,1,0)
38.35	2.3473	1.5	(3,2,0)
42.20	2.1415	7.4	(4,2,2)
43.72	2.0705	2.4	(3,1,-1)
44.06	2.0554	1.2	(4,2,1)
44.32	2.0436	4.7	(4,3,2)
44.60	2.0318	5.4	(3,3,0)
47.34	1.9202	26.9	(4,3,1)
48.86	1.8641	4.6	(4,1,0)
49.30	1.8486	1.2	(2,2,-2)
49.54	1.8400	13.6	(4,2,0)
49.54	1.8400	12.4	(4,0,2)
52.68	1.7376	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.71509

eV/atom

Energy/atom

-8.22506

eV/atom

Energy above Hull

0.0623

eV/atom

Uncorrected Energy

-7.6297

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024280

μB/Å³

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.0705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7347

smaller = more stable mixing

VEC

4.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabullu aaadzjvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778393

Reference Citation

The crystal structure and related material properties of Ti3MnCo2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-778393, 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_Ti3MnCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56731979
_cell_length_b   8.56731992
_cell_length_c   8.56731986
_cell_angle_alpha   60.83831163
_cell_angle_beta   60.83831473
_cell_angle_gamma   60.83831294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3MnCo2(PO4)6
_chemical_formula_sum   'Ti3 Mn1 Co2 P6 O24'
_cell_volume   453.05714231
_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  0.14367300  0.14367300  0.14367300  1.0
  Ti  Ti1  1  0.35406800  0.35406800  0.35406800  1.0
  Ti  Ti2  1  0.64714300  0.64714300  0.64714300  1.0
  Mn  Mn3  1  0.85539000  0.85539000  0.85539000  1.0
  Co  Co4  1  0.99625000  0.99625000  0.99625000  1.0
  Co  Co5  1  0.49913700  0.49913700  0.49913700  1.0
  P  P6  1  0.04953800  0.75263300  0.44991300  1.0
  P  P7  1  0.44991300  0.04953800  0.75263300  1.0
  P  P8  1  0.25543200  0.54173900  0.95455300  1.0
  P  P9  1  0.54173900  0.95455300  0.25543200  1.0
  P  P10  1  0.95455300  0.25543200  0.54173900  1.0
  P  P11  1  0.75263300  0.44991300  0.04953800  1.0
  O  O12  1  0.11075900  0.33578000  0.47929100  1.0
  O  O13  1  0.33578000  0.47929100  0.11075900  1.0
  O  O14  1  0.05950300  0.91104000  0.25214900  1.0
  O  O15  1  0.47929100  0.11075900  0.33578000  1.0
  O  O16  1  0.02250700  0.81598900  0.59800400  1.0
  O  O17  1  0.24318200  0.58784600  0.42693700  1.0
  O  O18  1  0.25214900  0.05950300  0.91104000  1.0
  O  O19  1  0.42693700  0.24318200  0.58784600  1.0
  O  O20  1  0.18680400  0.38035300  0.00230000  1.0
  O  O21  1  0.58784600  0.42693700  0.24318200  1.0
  O  O22  1  0.10261600  0.73400300  0.95191000  1.0
  O  O23  1  0.38035300  0.00230000  0.18680400  1.0
  O  O24  1  0.59800400  0.02250700  0.81598900  1.0
  O  O25  1  0.91104000  0.25214900  0.05950300  1.0
  O  O26  1  0.41661800  0.55072600  0.75924200  1.0
  O  O27  1  0.81598900  0.59800400  0.02250700  1.0
  O  O28  1  0.55072600  0.75924200  0.41661800  1.0
  O  O29  1  0.73400300  0.95191000  0.10261600  1.0
  O  O30  1  0.75924200  0.41661800  0.55072600  1.0
  O  O31  1  0.00230000  0.18680400  0.38035300  1.0
  O  O32  1  0.50316000  0.88102500  0.68878900  1.0
  O  O33  1  0.95191000  0.10261600  0.73400300  1.0
  O  O34  1  0.68878900  0.50316000  0.88102500  1.0
  O  O35  1  0.88102500  0.68878900  0.50316000  1.0

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