MnSb3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774636 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnSb3(PO4)6

MP-ID

mp-774636

Elements

Sites

Density

3.4559

g/cm³

Volume

475.71

Å³

Cell a

8.8988

Cell b

8.8988

Cell c

8.8988

α Angle

58.02

β Angle

58.02

γ Angle

58.02

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
12.00	7.3724	3.9	(1,1,1)
12.50	7.0818	10.5	(1,0,0)
14.30	6.1931	66.5	(1,1,0)
19.97	4.4454	50.0	(1,1,2)
19.97	4.4454	100.0	(2,1,1)
20.58	4.3159	71.3	(1,0,-1)
20.58	4.3159	35.7	(1,-1,0)
23.37	3.8069	2.8	(2,2,1)
23.89	3.7246	91.2	(2,1,0)
24.15	3.6854	1.7	(1,-1,1)
25.15	3.5409	2.5	(2,0,0)
28.83	3.0966	97.2	(2,2,0)
30.72	2.9103	1.0	(3,2,2)
31.33	2.8550	1.3	(3,1,1)
31.93	2.8030	69.5	(3,2,1)
31.93	2.8026	15.1	(2,0,-1)
32.71	2.7375	2.3	(2,1,-1)
32.71	2.7375	1.2	(2,-1,1)
34.59	2.5930	5.7	(3,3,2)
35.69	2.5160	41.1	(3,1,0)
36.04	2.4918	40.2	(2,-1,-1)
37.78	2.3811	1.5	(3,2,0)
38.12	2.3606	1.4	(3,0,0)
40.59	2.2227	7.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.34295

eV/atom

Energy/atom

-7.42509

eV/atom

Energy above Hull

0.0122

eV/atom

Uncorrected Energy

-6.8911

eV/atom

Volume/atom

13.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008410

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

0.7290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6263

smaller = more stable mixing

VEC

4.353

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.174

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjrr aaadzseh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774636

Reference Citation

The crystal structure and related material properties of MnSb3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774636, 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_MnSb3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89878344
_cell_length_b   8.89878344
_cell_length_c   8.89878403
_cell_angle_alpha   58.02455156
_cell_angle_beta   58.02455156
_cell_angle_gamma   58.02454771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSb3(PO4)6
_chemical_formula_sum   'Mn1 Sb3 P6 O24'
_cell_volume   475.70747328
_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  0.85675900  0.85675900  0.85675900  1.0
  Sb  Sb1  1  0.14327500  0.14327500  0.14327500  1.0
  Sb  Sb2  1  0.35649500  0.35649500  0.35649500  1.0
  Sb  Sb3  1  0.64351800  0.64351800  0.64351800  1.0
  P  P4  1  0.03715800  0.46609000  0.75118900  1.0
  P  P5  1  0.46609000  0.75118900  0.03715800  1.0
  P  P6  1  0.75118900  0.03715800  0.46609000  1.0
  P  P7  1  0.24613100  0.96108400  0.54230900  1.0
  P  P8  1  0.54230900  0.24613100  0.96108400  1.0
  P  P9  1  0.96108400  0.54230900  0.24613100  1.0
  O  O10  1  0.13294700  0.51235600  0.27727700  1.0
  O  O11  1  0.27727700  0.13294700  0.51235600  1.0
  O  O12  1  0.05957100  0.27957600  0.92402700  1.0
  O  O13  1  0.51235600  0.27727700  0.13294700  1.0
  O  O14  1  0.21867700  0.43908000  0.57604100  1.0
  O  O15  1  0.01254900  0.63295800  0.77567400  1.0
  O  O16  1  0.27957600  0.92402700  0.05957100  1.0
  O  O17  1  0.43908000  0.57604100  0.21867700  1.0
  O  O18  1  0.57604100  0.21867700  0.43908000  1.0
  O  O19  1  0.22838800  0.98616100  0.36403000  1.0
  O  O20  1  0.07709600  0.94106100  0.71692900  1.0
  O  O21  1  0.36403000  0.22838800  0.98616100  1.0
  O  O22  1  0.63295800  0.77567400  0.01254900  1.0
  O  O23  1  0.92402700  0.05957100  0.27957600  1.0
  O  O24  1  0.77567400  0.01254900  0.63295800  1.0
  O  O25  1  0.42720400  0.78220300  0.55601300  1.0
  O  O26  1  0.55601300  0.42720400  0.78220300  1.0
  O  O27  1  0.71692900  0.07709600  0.94106100  1.0
  O  O28  1  0.98616100  0.36403000  0.22838800  1.0
  O  O29  1  0.78220300  0.55601300  0.42720400  1.0
  O  O30  1  0.48392800  0.72481400  0.86743100  1.0
  O  O31  1  0.94106100  0.71692900  0.07709600  1.0
  O  O32  1  0.72481400  0.86743100  0.48392800  1.0
  O  O33  1  0.86743100  0.48392800  0.72481400  1.0

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