Mg3(PO6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867981 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Mg3(PO6)2

MP-ID

mp-867981

Elements

Sites

Density

2.1787

g/cm³

Volume

996.49

Å³

Cell a

9.7344

Cell b

9.7344

Cell c

13.2541

α Angle

90.00

β Angle

90.00

γ Angle

127.49

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
10.13	8.7302	76.8	(1,-1,0)
12.14	7.2908	23.1	(1,-1,1)
13.27	6.6732	100.0	(1,0,1)
17.63	5.0294	4.4	(1,0,2)
20.34	4.3651	2.7	(2,-2,0)
20.63	4.3059	12.7	(1,1,0)
21.43	4.1461	1.0	(2,-2,1)
22.56	3.9420	23.3	(1,-1,3)
22.81	3.8992	19.2	(2,-1,2)
23.03	3.8618	6.5	(2,0,0)
23.19	3.8349	2.4	(1,0,3)
24.00	3.7076	5.9	(2,0,1)
24.42	3.6454	3.9	(2,-2,2)
24.66	3.6107	1.6	(1,1,2)
26.91	3.3135	3.1	(0,0,4)
27.38	3.2575	21.1	(2,-1,3)
28.39	3.1438	1.3	(3,-2,1)
29.13	3.0655	34.8	(3,-1,0)
30.72	2.9101	9.8	(3,-3,0)
30.75	2.9080	15.8	(3,-2,2)
30.75	2.9076	26.9	(2,0,3)
32.32	2.7700	6.2	(2,1,1)
32.79	2.7309	1.4	(2,-1,4)
33.97	2.6393	14.0	(2,-2,4)

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Energy Properties

Formation Energy/atom

-1.84761

eV/atom

Energy/atom

-6.26514

eV/atom

Energy above Hull

0.4910

eV/atom

Uncorrected Energy

-5.7802

eV/atom

Volume/atom

14.65

Å³

c/a Ratio

1.3616

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.9978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032110

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

0.118

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.2946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8432

smaller = more stable mixing

VEC

3.765

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.418

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (3)

aaacckum aaadrxfa aaaebdmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867981

Reference Citation

The crystal structure and related material properties of Mg3(PO6)2 were obtained from the Materials Project database (MP-ID: mp-867981, 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_Mg3(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73437484
_cell_length_b   9.73437484
_cell_length_c   13.25407400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   127.49306833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3(PO6)2
_chemical_formula_sum   'Mg12 P8 O48'
_cell_volume   996.48895170
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.69188400  0.70057900  0.38229700  1.0
  Mg  Mg1  1  0.29942100  0.30811600  0.38229700  1.0
  Mg  Mg2  1  0.30811600  0.29942100  0.88229700  1.0
  Mg  Mg3  1  0.70057900  0.69188400  0.88229700  1.0
  Mg  Mg4  1  0.78999500  0.80501000  0.11015400  1.0
  Mg  Mg5  1  0.19499000  0.21000500  0.11015400  1.0
  Mg  Mg6  1  0.21000500  0.19499000  0.61015400  1.0
  Mg  Mg7  1  0.80501000  0.78999500  0.61015400  1.0
  Mg  Mg8  1  0.75119400  0.24880600  0.87426500  1.0
  Mg  Mg9  1  0.24880600  0.75119400  0.37426500  1.0
  Mg  Mg10  1  0.74810600  0.25189400  0.12917000  1.0
  Mg  Mg11  1  0.25189400  0.74810600  0.62917000  1.0
  P  P12  1  0.90053000  0.09947000  0.94547300  1.0
  P  P13  1  0.09947000  0.90053000  0.44547300  1.0
  P  P14  1  0.59876900  0.40123100  0.05039900  1.0
  P  P15  1  0.40123100  0.59876900  0.55039900  1.0
  P  P16  1  0.10240400  0.89759600  0.77751500  1.0
  P  P17  1  0.89759600  0.10240400  0.27751500  1.0
  P  P18  1  0.60681100  0.39318900  0.71362400  1.0
  P  P19  1  0.39318900  0.60681100  0.21362400  1.0
  O  O20  1  0.87066900  0.12933100  0.83482500  1.0
  O  O21  1  0.12933100  0.87066900  0.33482500  1.0
  O  O22  1  0.82560600  0.17439400  0.01058500  1.0
  O  O23  1  0.17439400  0.82560600  0.51058500  1.0
  O  O24  1  0.90605400  0.80088200  0.46989100  1.0
  O  O25  1  0.19911800  0.09394600  0.46989100  1.0
  O  O26  1  0.09394600  0.19911800  0.96989100  1.0
  O  O27  1  0.80088200  0.90605400  0.96989100  1.0
  O  O28  1  0.62433600  0.37566400  0.16383300  1.0
  O  O29  1  0.37566400  0.62433600  0.66383300  1.0
  O  O30  1  0.67701900  0.32298100  0.99320900  1.0
  O  O31  1  0.32298100  0.67701900  0.49320900  1.0
  O  O32  1  0.59353500  0.69878100  0.52219400  1.0
  O  O33  1  0.30121900  0.40646500  0.52219400  1.0
  O  O34  1  0.40646500  0.30121900  0.02219400  1.0
  O  O35  1  0.69878100  0.59353500  0.02219400  1.0
  O  O36  1  0.18791100  0.81208900  0.75161800  1.0
  O  O37  1  0.81208900  0.18791100  0.25161800  1.0
  O  O38  1  0.05979200  0.94020800  0.67124500  1.0
  O  O39  1  0.94020800  0.05979200  0.17124500  1.0
  O  O40  1  0.77395400  0.93440400  0.33722400  1.0
  O  O41  1  0.06559600  0.22604600  0.33722400  1.0
  O  O42  1  0.22604600  0.06559600  0.83722400  1.0
  O  O43  1  0.93440400  0.77395400  0.83722400  1.0
  O  O44  1  0.69100700  0.30899300  0.74808900  1.0
  O  O45  1  0.30899300  0.69100700  0.24808900  1.0
  O  O46  1  0.56033900  0.43966100  0.81703300  1.0
  O  O47  1  0.43966100  0.56033900  0.31703300  1.0
  O  O48  1  0.55761900  0.73491700  0.15235400  1.0
  O  O49  1  0.26508300  0.44238100  0.15235400  1.0
  O  O50  1  0.44238100  0.26508300  0.65235400  1.0
  O  O51  1  0.73491700  0.55761900  0.65235400  1.0
  O  O52  1  0.78128900  0.68115200  0.24226300  1.0
  O  O53  1  0.31884800  0.21871100  0.24226300  1.0
  O  O54  1  0.21871100  0.31884800  0.74226300  1.0
  O  O55  1  0.68115200  0.78128900  0.74226300  1.0
  O  O56  1  0.43606900  0.56393100  0.90758600  1.0
  O  O57  1  0.56393100  0.43606900  0.40758600  1.0
  O  O58  1  0.93810400  0.06189600  0.60293000  1.0
  O  O59  1  0.06189600  0.93810400  0.10293000  1.0
  O  O60  1  0.46597800  0.01482600  0.37801500  1.0
  O  O61  1  0.98517400  0.53402200  0.37801500  1.0
  O  O62  1  0.53402200  0.98517400  0.87801500  1.0
  O  O63  1  0.01482600  0.46597800  0.87801500  1.0
  O  O64  1  0.48553200  0.98988300  0.58676000  1.0
  O  O65  1  0.01011700  0.51446800  0.58676000  1.0
  O  O66  1  0.51446800  0.01011700  0.08676000  1.0
  O  O67  1  0.98988300  0.48553200  0.08676000  1.0

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