MnPO4F

高熵材料 HEA

MP-ID: mp-939242 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnPO4F

MP-ID

mp-939242

Elements

Sites

Density

3.3095

g/cm³

Volume

169.50

Å³

Cell a

5.1511

Cell b

5.1881

Cell c

7.2282

α Angle

109.28

β Angle

106.98

γ Angle

96.64

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.87	6.3854	1.7	(0,0,1)
18.49	4.7974	30.0	(0,1,-1)
18.53	4.7885	70.5	(1,0,0)
18.64	4.7601	66.7	(0,1,0)
18.84	4.7091	27.3	(1,0,-1)
23.04	3.8596	51.0	(1,-1,0)
26.67	3.3429	39.6	(1,-1,1)
26.92	3.3117	40.5	(1,0,1)
27.02	3.3002	4.6	(0,1,-2)
27.32	3.2647	33.3	(1,-1,-1)
27.32	3.2639	32.4	(0,1,1)
27.95	3.1927	3.2	(0,0,2)
29.62	3.0157	100.0	(1,1,-2)
34.82	2.5765	15.7	(0,2,-1)
35.09	2.5575	22.1	(2,0,-1)
36.03	2.4930	23.6	(1,-1,2)
37.02	2.4284	15.7	(1,-1,-2)
37.49	2.3987	43.1	(0,2,-2)
37.57	2.3943	74.2	(2,0,0)
37.80	2.3800	30.2	(0,2,0)
37.89	2.3746	9.2	(2,-1,0)
38.06	2.3642	25.1	(1,-2,0)
38.22	2.3545	32.6	(2,0,-2)
38.29	2.3505	1.7	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.61668

eV/atom

Energy/atom

-4.56674

eV/atom

Energy above Hull

2.9764

eV/atom

Uncorrected Energy

-3.8699

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

1.4032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7459

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.8851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7983

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacblks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-939242

Reference Citation

The crystal structure and related material properties of MnPO4F were obtained from the Materials Project database (MP-ID: mp-939242, 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_MnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15105400
_cell_length_b   5.18814157
_cell_length_c   7.22814578
_cell_angle_alpha   109.28011732
_cell_angle_beta   106.98411653
_cell_angle_gamma   96.64114445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPO4F
_chemical_formula_sum   'Mn2 P2 O8 F2'
_cell_volume   169.50039713
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.91224700  0.58903100  0.76163400  1.0
  P  P3  1  0.08775300  0.41096900  0.23836600  1.0
  O  O4  1  0.00175500  0.55960100  0.12103000  1.0
  O  O5  1  0.55906900  0.69002000  0.07757400  1.0
  O  O6  1  0.85829200  0.38760300  0.40272200  1.0
  O  O7  1  0.95613800  0.99023900  0.34425900  1.0
  O  O8  1  0.44093100  0.30998000  0.92242600  1.0
  O  O9  1  0.14170800  0.61239700  0.59727800  1.0
  O  O10  1  0.04386200  0.00976100  0.65574100  1.0
  O  O11  1  0.99824500  0.44039900  0.87897000  1.0
  F  F12  1  0.61910100  0.78948100  0.26500900  1.0
  F  F13  1  0.38089900  0.21051900  0.73499100  1.0

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