Mn(PO3)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31998 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mn(PO3)4

MP-ID

mp-31998

Elements

Sites

Density

2.7210

g/cm³

Volume

452.61

Å³

Cell a

7.3557

Cell b

7.3971

Cell c

9.8595

α Angle

93.85

β Angle

110.96

γ Angle

111.80

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
13.25	6.6829	49.4	(0,1,0)
13.57	6.5254	23.8	(1,0,-1)
14.24	6.2200	47.8	(1,0,0)
14.59	6.0695	46.5	(0,1,-1)
16.14	5.4914	5.0	(1,-1,-1)
18.30	4.8477	57.7	(0,1,1)
19.04	4.6606	52.3	(1,0,-2)
19.32	4.5933	94.4	(1,-1,1)
19.82	4.4796	52.0	(0,0,2)
20.47	4.3385	12.1	(1,0,1)
21.18	4.1953	5.6	(0,1,-2)
21.51	4.1313	12.3	(1,1,-1)
24.31	3.6619	43.2	(1,-2,0)
24.45	3.6402	33.7	(2,-1,-1)
25.97	3.4311	10.1	(2,-1,0)
26.20	3.4011	9.5	(1,-2,1)
26.38	3.3783	19.8	(1,-2,-1)
26.38	3.3781	20.1	(0,1,2)
26.68	3.3414	21.3	(0,2,0)
26.88	3.3168	22.5	(2,-1,-2)
27.27	3.2702	22.4	(1,0,-3)
27.33	3.2627	24.2	(2,0,-2)
28.70	3.1100	10.8	(2,0,0)
28.74	3.1062	100.0	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.37403

eV/atom

Energy/atom

-7.67988

eV/atom

Energy above Hull

0.0524

eV/atom

Uncorrected Energy

-7.0968

eV/atom

Volume/atom

13.31

Å³

c/a Ratio

1.3404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.235

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

0.5730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6430

smaller = more stable mixing

VEC

4.412

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadruiu aaadzhyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31998

Reference Citation

The crystal structure and related material properties of Mn(PO3)4 were obtained from the Materials Project database (MP-ID: mp-31998, 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_Mn(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35566200
_cell_length_b   7.39711029
_cell_length_c   9.85946835
_cell_angle_alpha   93.85038478
_cell_angle_beta   110.95513014
_cell_angle_gamma   111.80141955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(PO3)4
_chemical_formula_sum   'Mn2 P8 O24'
_cell_volume   452.60728978
_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  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.00000000  1.0
  P  P2  1  0.76201500  0.73951400  0.02453700  1.0
  P  P3  1  0.21194800  0.73358100  0.46677800  1.0
  P  P4  1  0.98913500  0.31188700  0.31368300  1.0
  P  P5  1  0.78805200  0.26641900  0.53322200  1.0
  P  P6  1  0.23798500  0.26048600  0.97546300  1.0
  P  P7  1  0.50755600  0.33944200  0.81132700  1.0
  P  P8  1  0.49244400  0.66055800  0.18867300  1.0
  P  P9  1  0.01086500  0.68811300  0.68631700  1.0
  O  O10  1  0.28020000  0.90139700  0.39575700  1.0
  O  O11  1  0.82868400  0.20078500  0.16010500  1.0
  O  O12  1  0.17131600  0.79921500  0.83989500  1.0
  O  O13  1  0.60268200  0.81794200  0.93397900  1.0
  O  O14  1  0.62451600  0.33999700  0.43707400  1.0
  O  O15  1  0.98633100  0.46243600  0.65808800  1.0
  O  O16  1  0.21265600  0.31695400  0.35418400  1.0
  O  O17  1  0.90216700  0.21761500  0.43287600  1.0
  O  O18  1  0.71607400  0.53632300  0.91797900  1.0
  O  O19  1  0.31801300  0.35234200  0.84942000  1.0
  O  O20  1  0.71980000  0.09860300  0.60424300  1.0
  O  O21  1  0.45722700  0.34623200  0.64956200  1.0
  O  O22  1  0.46170600  0.84490400  0.15221600  1.0
  O  O23  1  0.00385700  0.13214700  0.90417500  1.0
  O  O24  1  0.99614300  0.86785300  0.09582500  1.0
  O  O25  1  0.37548400  0.66000300  0.56292600  1.0
  O  O26  1  0.54277300  0.65376800  0.35043800  1.0
  O  O27  1  0.39731800  0.18205800  0.06602100  1.0
  O  O28  1  0.68198700  0.64765800  0.15058000  1.0
  O  O29  1  0.28392600  0.46367700  0.08202100  1.0
  O  O30  1  0.09783300  0.78238500  0.56712400  1.0
  O  O31  1  0.78734400  0.68304600  0.64581600  1.0
  O  O32  1  0.01366900  0.53756400  0.34191200  1.0
  O  O33  1  0.53829400  0.15509600  0.84778400  1.0

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