MnNb3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775218 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnNb3(PO4)6

MP-ID

mp-775218

Elements

Sites

Density

3.1384

g/cm³

Volume

478.04

Å³

Cell a

8.9180

Cell b

8.9180

Cell c

8.9180

α Angle

57.96

β Angle

57.96

γ Angle

57.96

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
12.48	7.0909	4.1	(1,0,0)
14.28	6.2030	55.1	(1,1,0)
19.93	4.4547	100.0	(2,1,1)
20.56	4.3208	63.0	(1,0,-1)
23.31	3.8154	1.6	(2,2,1)
23.85	3.7302	80.8	(2,1,0)
24.08	3.6959	2.1	(2,2,2)
24.12	3.6898	1.1	(1,1,-1)
25.12	3.5455	1.4	(2,0,0)
28.78	3.1015	68.7	(2,2,0)
31.86	2.8086	14.8	(3,2,1)
31.86	2.8086	29.7	(3,1,2)
31.89	2.8059	12.8	(2,0,-1)
34.51	2.5993	5.6	(3,3,2)
35.63	2.5196	26.3	(3,1,0)
36.00	2.4946	23.3	(2,-1,-1)
38.07	2.3636	2.3	(2,2,-1)
40.50	2.2274	5.1	(4,2,2)
41.81	2.1604	2.4	(2,0,-2)
42.22	2.1404	5.2	(4,3,2)
42.52	2.1262	2.2	(4,3,3)
42.86	2.1099	2.8	(4,2,1)
43.65	2.0736	2.8	(3,1,-1)
43.78	2.0677	4.0	(3,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.77888

eV/atom

Energy/atom

-8.38799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9391

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

1.1069

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6980

smaller = more stable mixing

VEC

4.353

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnq aaagizpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775218

Reference Citation

The crystal structure and related material properties of MnNb3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775218, 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_MnNb3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91797929
_cell_length_b   8.91797929
_cell_length_c   8.91797911
_cell_angle_alpha   57.95976471
_cell_angle_beta   57.95976468
_cell_angle_gamma   57.95976246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb3(PO4)6
_chemical_formula_sum   'Mn1 Nb3 P6 O24'
_cell_volume   478.03916488
_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
  Mn  Mn0  1  0.14351315  0.14351315  0.14351315  1.0
  Nb  Nb1  1  0.85833593  0.85833593  0.85833593  1.0
  Nb  Nb2  1  0.64123637  0.64123637  0.64123637  1.0
  Nb  Nb3  1  0.36128859  0.36128859  0.36128859  1.0
  P  P4  1  0.52258337  0.96866861  0.25263779  1.0
  P  P5  1  0.25263779  0.52258337  0.96866861  1.0
  P  P6  1  0.96866861  0.25263779  0.52258337  1.0
  P  P7  1  0.03307667  0.75915409  0.46136336  1.0
  P  P8  1  0.75915409  0.46136336  0.03307667  1.0
  P  P9  1  0.46136336  0.03307667  0.75915409  1.0
  O  O10  1  0.50360418  0.87489875  0.70350781  1.0
  O  O11  1  0.87489875  0.70350781  0.50360418  1.0
  O  O12  1  0.69168686  0.95887476  0.06671565  1.0
  O  O13  1  0.70350781  0.50360418  0.87489875  1.0
  O  O14  1  0.58390695  0.78287083  0.40781574  1.0
  O  O15  1  0.34738062  0.98483505  0.25221332  1.0
  O  O16  1  0.06671565  0.69168686  0.95887476  1.0
  O  O17  1  0.40781574  0.58390695  0.78287083  1.0
  O  O18  1  0.78287083  0.40781574  0.58390695  1.0
  O  O19  1  0.00839782  0.76078420  0.64489959  1.0
  O  O20  1  0.03172168  0.94170608  0.30169008  1.0
  O  O21  1  0.76078420  0.64489959  0.00839782  1.0
  O  O22  1  0.25221332  0.34738062  0.98483505  1.0
  O  O23  1  0.95887476  0.06671565  0.69168686  1.0
  O  O24  1  0.98483505  0.25221332  0.34738062  1.0
  O  O25  1  0.21881084  0.59465992  0.41769356  1.0
  O  O26  1  0.59465992  0.41769356  0.21881084  1.0
  O  O27  1  0.94170608  0.30169008  0.03172168  1.0
  O  O28  1  0.64489959  0.00839782  0.76078420  1.0
  O  O29  1  0.41769356  0.21881084  0.59465992  1.0
  O  O30  1  0.29097120  0.49868014  0.12981542  1.0
  O  O31  1  0.30169008  0.03172168  0.94170608  1.0
  O  O32  1  0.12981542  0.29097120  0.49868014  1.0
  O  O33  1  0.49868014  0.12981542  0.29097120  1.0

Get direct link