Ti3Mn2Co(PO4)6

高熵材料 HEA

MP-ID: mp-849251 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Mn2Co(PO4)6

MP-ID

mp-849251

Elements

Sites

Density

3.1907

g/cm³

Volume

459.14

Å³

Cell a

8.6567

Cell b

8.6567

Cell c

8.6567

α Angle

60.04

β Angle

60.04

γ Angle

60.04

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
20.51	4.3310	69.6	(1,0,-1)
20.52	4.3284	6.8	(2,1,1)
24.10	3.6926	100.0	(2,1,0)
25.19	3.5359	14.5	(2,0,0)
29.17	3.0616	8.7	(2,2,0)
31.84	2.8103	15.6	(2,0,-1)
32.69	2.7390	5.2	(2,1,-1)
32.71	2.7377	67.1	(3,2,1)
35.91	2.5005	30.6	(2,-1,-1)
41.74	2.1642	2.1	(2,2,4)
41.74	2.1642	4.2	(4,2,2)
43.72	2.0705	3.0	(3,1,-1)
43.74	2.0697	1.7	(4,2,1)
43.75	2.0692	5.1	(4,3,2)
44.38	2.0410	5.0	(4,1,1)
46.93	1.9359	17.1	(4,1,3)
46.93	1.9359	8.5	(4,3,1)
48.76	1.8678	3.7	(4,1,0)
49.35	1.8467	1.2	(2,-2,2)
49.36	1.8463	24.6	(4,2,0)
51.75	1.7665	4.6	(4,4,4)
53.43	1.7148	3.9	(4,3,0)
53.98	1.6987	2.6	(3,1,-2)
54.01	1.6978	3.5	(5,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.78696

eV/atom

Energy/atom

-8.35329

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-7.7571

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9432

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.0681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7497

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzndo aaadaoiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849251

Reference Citation

The crystal structure and related material properties of Ti3Mn2Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-849251, 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_Ti3Mn2Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65672590
_cell_length_b   8.65672590
_cell_length_c   8.65672641
_cell_angle_alpha   60.04098489
_cell_angle_beta   60.04098489
_cell_angle_gamma   60.04098435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mn2Co(PO4)6
_chemical_formula_sum   'Ti3 Mn2 Co1 P6 O24'
_cell_volume   459.14440162
_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  0.14391400  0.14391400  0.14391400  1.0
  Ti  Ti1  1  0.35422500  0.35422500  0.35422500  1.0
  Ti  Ti2  1  0.64680200  0.64680200  0.64680200  1.0
  Mn  Mn3  1  0.99611000  0.99611000  0.99611000  1.0
  Mn  Mn4  1  0.49947100  0.49947100  0.49947100  1.0
  Co  Co5  1  0.85569900  0.85569900  0.85569900  1.0
  P  P6  1  0.54234300  0.25035900  0.95716400  1.0
  P  P7  1  0.95716400  0.54234300  0.25035900  1.0
  P  P8  1  0.25035900  0.95716400  0.54234300  1.0
  P  P9  1  0.75154000  0.04390400  0.45858500  1.0
  P  P10  1  0.04390400  0.45858500  0.75154000  1.0
  P  P11  1  0.45858500  0.75154000  0.04390400  1.0
  O  O12  1  0.31350700  0.11919900  0.49377400  1.0
  O  O13  1  0.49377400  0.31350700  0.11919900  1.0
  O  O14  1  0.91392000  0.05846800  0.26278600  1.0
  O  O15  1  0.11919900  0.49377400  0.31350700  1.0
  O  O16  1  0.80591400  0.01262400  0.61422300  1.0
  O  O17  1  0.58396200  0.23581700  0.43569700  1.0
  O  O18  1  0.05846800  0.26278600  0.91392000  1.0
  O  O19  1  0.23581700  0.43569700  0.58396200  1.0
  O  O20  1  0.37748600  0.19389300  0.99990500  1.0
  O  O21  1  0.43569700  0.58396200  0.23581700  1.0
  O  O22  1  0.73311500  0.09052500  0.94616900  1.0
  O  O23  1  0.99990500  0.37748600  0.19389300  1.0
  O  O24  1  0.01262400  0.61422300  0.80591400  1.0
  O  O25  1  0.26278600  0.91392000  0.05846800  1.0
  O  O26  1  0.55423800  0.41740700  0.76525400  1.0
  O  O27  1  0.61422300  0.80591400  0.01262400  1.0
  O  O28  1  0.76525400  0.55423800  0.41740700  1.0
  O  O29  1  0.94616900  0.73311500  0.09052500  1.0
  O  O30  1  0.41740700  0.76525400  0.55423800  1.0
  O  O31  1  0.19389300  0.99990500  0.37748600  1.0
  O  O32  1  0.87845700  0.50016100  0.69338500  1.0
  O  O33  1  0.09052500  0.94616900  0.73311500  1.0
  O  O34  1  0.50016100  0.69338500  0.87845700  1.0
  O  O35  1  0.69338500  0.87845700  0.50016100  1.0

Get direct link