Mn2CrFe3(PO4)6

高熵材料 HEA

MP-ID: mp-851117 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2CrFe3(PO4)6

MP-ID

mp-851117

Elements

Sites

Density

3.2917

g/cm³

Volume

453.63

Å³

Cell a

8.6097

Cell b

8.6097

Cell c

8.6097

α Angle

60.23

β Angle

60.23

γ Angle

60.23

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
20.56	4.3198	81.7	(1,0,-1)
20.63	4.3048	11.3	(2,1,1)
24.19	3.6787	100.0	(2,1,0)
25.27	3.5250	4.7	(0,0,2)
25.27	3.5250	9.4	(2,0,0)
29.29	3.0492	3.5	(2,2,0)
29.29	3.0492	7.1	(2,0,2)
31.93	2.8028	15.9	(2,0,-1)
32.79	2.7311	4.3	(2,1,-1)
32.89	2.7235	72.1	(3,2,1)
36.01	2.4940	37.0	(2,-1,-1)
36.05	2.4911	1.9	(3,1,0)
36.18	2.4825	1.1	(3,3,2)
41.82	2.1599	1.4	(2,0,-2)
41.98	2.1524	8.0	(4,2,2)
43.86	2.0643	1.8	(3,1,-1)
43.95	2.0602	1.6	(4,2,1)
44.02	2.0570	4.6	(4,3,2)
44.57	2.0328	6.5	(4,1,1)
47.18	1.9265	28.4	(4,3,1)
48.93	1.8614	4.2	(4,1,0)
49.49	1.8417	2.1	(2,2,-2)
49.56	1.8393	27.2	(4,2,0)
52.13	1.7544	4.6	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.37424

eV/atom

Energy/atom

-8.05843

eV/atom

Energy above Hull

0.0488

eV/atom

Uncorrected Energy

-7.2642

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057310

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

0.9236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7183

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzncw aaadzkan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851117

Reference Citation

The crystal structure and related material properties of Mn2CrFe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-851117, 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

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Raw CIF Data

# generated using pymatgen
data_Mn2CrFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60971525
_cell_length_b   8.60971525
_cell_length_c   8.60971563
_cell_angle_alpha   60.22904340
_cell_angle_beta   60.22904340
_cell_angle_gamma   60.22903739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrFe3(PO4)6
_chemical_formula_sum   'Mn2 Cr1 Fe3 P6 O24'
_cell_volume   453.62559833
_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  0.99869100  0.99869100  0.99869100  1.0
  Mn  Mn1  1  0.49965500  0.49965500  0.49965500  1.0
  Cr  Cr2  1  0.14294600  0.14294600  0.14294600  1.0
  Fe  Fe3  1  0.85467400  0.85467400  0.85467400  1.0
  Fe  Fe4  1  0.64601500  0.64601500  0.64601500  1.0
  Fe  Fe5  1  0.35451000  0.35451000  0.35451000  1.0
  P  P6  1  0.95735000  0.25053600  0.54160900  1.0
  P  P7  1  0.54160900  0.95735000  0.25053600  1.0
  P  P8  1  0.25053600  0.54160900  0.95735000  1.0
  P  P9  1  0.75170900  0.45566600  0.04484400  1.0
  P  P10  1  0.45566600  0.04484400  0.75170900  1.0
  P  P11  1  0.04484400  0.75170900  0.45566600  1.0
  O  O12  1  0.88628300  0.69381000  0.48967800  1.0
  O  O13  1  0.69381000  0.48967800  0.88628300  1.0
  O  O14  1  0.94176100  0.08826900  0.73699000  1.0
  O  O15  1  0.48967800  0.88628300  0.69381000  1.0
  O  O16  1  0.99835400  0.18625300  0.38277900  1.0
  O  O17  1  0.76128300  0.41268700  0.55275100  1.0
  O  O18  1  0.73699000  0.94176100  0.08826900  1.0
  O  O19  1  0.55275100  0.76128300  0.41268700  1.0
  O  O20  1  0.81432800  0.61218100  0.00652900  1.0
  O  O21  1  0.41268700  0.55275100  0.76128300  1.0
  O  O22  1  0.91610800  0.25859700  0.06242700  1.0
  O  O23  1  0.61218100  0.00652900  0.81432800  1.0
  O  O24  1  0.38277900  0.99835400  0.18625300  1.0
  O  O25  1  0.08826900  0.73699000  0.94176100  1.0
  O  O26  1  0.59060500  0.43785700  0.24150200  1.0
  O  O27  1  0.18625300  0.38277900  0.99835400  1.0
  O  O28  1  0.43785700  0.24150200  0.59060500  1.0
  O  O29  1  0.25859700  0.06242700  0.91610800  1.0
  O  O30  1  0.24150200  0.59060500  0.43785700  1.0
  O  O31  1  0.00652900  0.81432800  0.61218100  1.0
  O  O32  1  0.50303100  0.11148900  0.31624200  1.0
  O  O33  1  0.06242700  0.91610800  0.25859700  1.0
  O  O34  1  0.31624200  0.50303100  0.11148900  1.0
  O  O35  1  0.11148900  0.31624200  0.50303100  1.0

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